CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192637 (106202)

Formula C₄₀H₆₇N₅O₂₆

MW 1033.99

InChIKey DPTYILOGADPXRZ-MMMPNBJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 71

Number_Rings 4

Number_Bonds 141

Rotat_Bonds 39

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 31

HB_Donor 17

HB_Acceptor 18

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -11.24

logP -9.4085

PSA 479.17

MR 223.768

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1133.70229

PM7_Total_Energy_ev -14427.29469

PM7_Electronic_Energy_ev -194859.51147

PM7_Dipole_Debye 9.34704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 845.95

PM7_COSMO_Volue_cubic_ang 1162.83

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 2.244541105671155

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O

InChI 1/C40H67N5O26/c1-12(52)41-17(6-46)27(58)33(18(57)7-47)68-38-24(43-14(3)54)30(61)35(20(9-49)65-38)70-40-26(45-16(5)56)32(63)36(22(11-51)67-40)71-39-25(44-15(4)55)31(62)34(21(10-50)66-39)69-37-23(42-13(2)53)29(60)28(59)19(8-48)64-37/h6,17-40,47-51,57-63H,7-11H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)/f/h41-45H

InChI_3D 1S/C40H67N5O26/c1-12(52)41-17(6-46)27(58)33(18(57)7-47)68-38-24(43-14(3)54)30(61)35(20(9-49)65-38)70-40-26(45-16(5)56)32(63)36(22(11-51)67-40)71-39-25(44-15(4)55)31(62)34(21(10-50)66-39)69-37-23(42-13(2)53)29(60)28(59)19(8-48)64-37/h6,17-40,47-51,57-63H,7-11H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-/m0/s1

AuxInfo 1/1/N:31,27,30,28,29,1,36,32,35,33,34,6,2,5,3,4,37,38,19,22,20,21,7,10,8,9,39,15,11,14,12,13,40,16,18,17,23,26,24,25,45,41,44,42,43,46,65,61,64,62,63,51,47,50,48,49,66,67,60,56,59,57,58,52,55,53,54,71,68,70,69/F:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s7;s8;s9;s10;s2;s3;s4;s5;s6;s19;s20;s21;s22;;s1;s36;s37;s38s39;s2s7;s3s8;s4s9;s5s10;s6s37;d1;d2;d3;d4;d5;d6;s19s23;s20s24;s21s25;s22s26;s11;s12;s13;s14;s15;s32;s33;s34;s35;s36;s38;s39;s16s23;s17s24;s18s25;s26s40;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-15.6795,2.7259,0;-.8186,-1.9129,0;-4.5154,-1.2638,0;-8.2142,-.6256,0;-11.9148,.0018,0;-16.8101,.6155,0;-.8675,.4975,0;-4.5714,1.1464,0;-8.2772,1.7845,0;-11.9849,2.4117,0;;-3.7025,.6515,0;-7.4068,1.2921,0;-11.1131,1.9218,0;.8675,.4975,0;-2.8364,1.1515,0;-6.5423,1.7947,0;-10.25,2.427,0;.8675,1.5027,0;-2.8394,2.1567,0;-6.5482,2.7999,0;-10.2588,3.4321,0;-.8675,1.5027,0;-4.5744,2.1516,0;-8.2831,2.7897,0;-11.9937,3.4169,0;-1.1588,-2.8533,0;-4.8529,-2.2052,0;-8.5488,-1.5679,0;-12.2467,-.9415,0;-16.1591,-.1436,0;1.4725,3.1448,0;-2.2392,3.8006,0;-5.9528,4.4455,0;-9.6683,5.0795,0;-15.0652,4.8759,0;-15.4953,1.7431,0;-14.8809,3.8931,0;-14.5124,1.9273,0;-14.6967,2.9102,0;-1.4629,-1.1481,0;-5.1619,-.5009,0;-8.8629,.1354,0;-12.5657,.7609,0;-16.4782,1.5588,0;-16.6229,3.0578,0;.1659,-1.7374,0;-3.5315,-1.0854,0;-7.2307,-.4443,0;-10.9319,.186,0;-17.7929,.4312,0;0,2.0104,0;-3.7084,2.6619,0;-7.4186,3.3025,0;-11.1308,3.9322,0;1.1236,-1.3417,0;-3.0582,-.1133,0;-6.7603,.5292,0;-10.4643,1.1609,0;2.5912,.7997,0;1.8182,4.0831,0;-1.8962,4.7399,0;-5.6126,5.3858,0;-9.3309,6.0208,0;-15.2494,5.8588,0;-13.898,4.0773,0;-14.3282,.9444,0;-1.852,1.3271,0;-5.5583,1.9732,0;-9.2665,2.6083,0;-13.7138,3.0944,0;-15.3,3.0514,0;-1.36,.5838,0;-5.0642,1.2313,0;-8.7702,1.868,0;-12.4781,2.4937,0;-.321,-.3833,0;-4.0224,.2672,0;-7.7256,.9069,0;-11.4307,1.5357,0;1.0376,.0273,0;-2.6649,.6819,0;-6.3694,1.3255,0;-10.0757,1.9583,0;1.3597,1.4149,0;-2.3469,2.0704,0;-6.0554,2.715,0;-9.7658,3.3487,0;-1.0404,1.9719,0;-4.7486,2.6203,0;-8.4587,3.2578,0;-12.1707,3.8845,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-4.3822,-2.3739,0;-5.3235,-2.0365,0;-5.0216,-2.6758,0;-8.0777,-1.7353,0;-9.02,-1.4006,0;-8.7162,-2.0391,0;-11.775,-1.1075,0;-12.7183,-.7756,0;-12.4126,-1.4132,0;-16.5386,-.4691,0;-15.7795,.1819,0;-15.8336,-.5231,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7089,3.9721,0;-1.7695,3.6291,0;-6.423,4.6156,0;-5.4826,4.2754,0;-10.139,5.2482,0;-9.1976,4.9108,0;-15.5566,4.7838,0;-14.5737,4.9681,0;-15.4032,1.2516,0;-15.3724,3.8009,0;-14.021,2.0194,0;-15.1881,2.8181,0;-1.9551,-1.2359,0;-5.6539,-.5901,0;-9.3546,.0448,0;-13.0572,.6688,0;-16.8037,1.9383,0;1.6161,-1.2553,0;-2.5659,-.0255,0;-6.2683,.6185,0;-9.9726,1.2515,0;2.9122,.4164,0;1.4983,4.4674,0;-2.2173,5.1233,0;-5.9347,5.7682,0;-9.6541,6.4023,0;-15.7211,6.0248,0;-13.7321,4.549,0;-14.7077,.6189,0;

Duplicates ChEBI192637

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192637.sdf

Formula	C₄₀H₆₇N₅O₂₆
MW	1033.99
InChIKey	DPTYILOGADPXRZ-MMMPNBJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	71
Number_Rings	4
Number_Bonds	141
Rotat_Bonds	39
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	31
HB_Donor	17
HB_Acceptor	18
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-11.24
logP	-9.4085
PSA	479.17
MR	223.768
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1133.70229
PM7_Total_Energy_ev	-14427.29469
PM7_Electronic_Energy_ev	-194859.51147
PM7_Dipole_Debye	9.34704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	845.95
PM7_COSMO_Volue_cubic_ang	1162.83
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	2.244541105671155
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(1~{S},2~{R},3~{R})-3-acetamido-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
InChI	1/C40H67N5O26/c1-12(52)41-17(6-46)27(58)33(18(57)7-47)68-38-24(43-14(3)54)30(61)35(20(9-49)65-38)70-40-26(45-16(5)56)32(63)36(22(11-51)67-40)71-39-25(44-15(4)55)31(62)34(21(10-50)66-39)69-37-23(42-13(2)53)29(60)28(59)19(8-48)64-37/h6,17-40,47-51,57-63H,7-11H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)/f/h41-45H
InChI_3D	1S/C40H67N5O26/c1-12(52)41-17(6-46)27(58)33(18(57)7-47)68-38-24(43-14(3)54)30(61)35(20(9-49)65-38)70-40-26(45-16(5)56)32(63)36(22(11-51)67-40)71-39-25(44-15(4)55)31(62)34(21(10-50)66-39)69-37-23(42-13(2)53)29(60)28(59)19(8-48)64-37/h6,17-40,47-51,57-63H,7-11H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-/m0/s1
AuxInfo	1/1/N:31,27,30,28,29,1,36,32,35,33,34,6,2,5,3,4,37,38,19,22,20,21,7,10,8,9,39,15,11,14,12,13,40,16,18,17,23,26,24,25,45,41,44,42,43,46,65,61,64,62,63,51,47,50,48,49,66,67,60,56,59,57,58,52,55,53,54,71,68,70,69/F:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s7;s8;s9;s10;s2;s3;s4;s5;s6;s19;s20;s21;s22;;s1;s36;s37;s38s39;s2s7;s3s8;s4s9;s5s10;s6s37;d1;d2;d3;d4;d5;d6;s19s23;s20s24;s21s25;s22s26;s11;s12;s13;s14;s15;s32;s33;s34;s35;s36;s38;s39;s16s23;s17s24;s18s25;s26s40;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-15.6795,2.7259,0;-.8186,-1.9129,0;-4.5154,-1.2638,0;-8.2142,-.6256,0;-11.9148,.0018,0;-16.8101,.6155,0;-.8675,.4975,0;-4.5714,1.1464,0;-8.2772,1.7845,0;-11.9849,2.4117,0;;-3.7025,.6515,0;-7.4068,1.2921,0;-11.1131,1.9218,0;.8675,.4975,0;-2.8364,1.1515,0;-6.5423,1.7947,0;-10.25,2.427,0;.8675,1.5027,0;-2.8394,2.1567,0;-6.5482,2.7999,0;-10.2588,3.4321,0;-.8675,1.5027,0;-4.5744,2.1516,0;-8.2831,2.7897,0;-11.9937,3.4169,0;-1.1588,-2.8533,0;-4.8529,-2.2052,0;-8.5488,-1.5679,0;-12.2467,-.9415,0;-16.1591,-.1436,0;1.4725,3.1448,0;-2.2392,3.8006,0;-5.9528,4.4455,0;-9.6683,5.0795,0;-15.0652,4.8759,0;-15.4953,1.7431,0;-14.8809,3.8931,0;-14.5124,1.9273,0;-14.6967,2.9102,0;-1.4629,-1.1481,0;-5.1619,-.5009,0;-8.8629,.1354,0;-12.5657,.7609,0;-16.4782,1.5588,0;-16.6229,3.0578,0;.1659,-1.7374,0;-3.5315,-1.0854,0;-7.2307,-.4443,0;-10.9319,.186,0;-17.7929,.4312,0;0,2.0104,0;-3.7084,2.6619,0;-7.4186,3.3025,0;-11.1308,3.9322,0;1.1236,-1.3417,0;-3.0582,-.1133,0;-6.7603,.5292,0;-10.4643,1.1609,0;2.5912,.7997,0;1.8182,4.0831,0;-1.8962,4.7399,0;-5.6126,5.3858,0;-9.3309,6.0208,0;-15.2494,5.8588,0;-13.898,4.0773,0;-14.3282,.9444,0;-1.852,1.3271,0;-5.5583,1.9732,0;-9.2665,2.6083,0;-13.7138,3.0944,0;-15.3,3.0514,0;-1.36,.5838,0;-5.0642,1.2313,0;-8.7702,1.868,0;-12.4781,2.4937,0;-.321,-.3833,0;-4.0224,.2672,0;-7.7256,.9069,0;-11.4307,1.5357,0;1.0376,.0273,0;-2.6649,.6819,0;-6.3694,1.3255,0;-10.0757,1.9583,0;1.3597,1.4149,0;-2.3469,2.0704,0;-6.0554,2.715,0;-9.7658,3.3487,0;-1.0404,1.9719,0;-4.7486,2.6203,0;-8.4587,3.2578,0;-12.1707,3.8845,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-4.3822,-2.3739,0;-5.3235,-2.0365,0;-5.0216,-2.6758,0;-8.0777,-1.7353,0;-9.02,-1.4006,0;-8.7162,-2.0391,0;-11.775,-1.1075,0;-12.7183,-.7756,0;-12.4126,-1.4132,0;-16.5386,-.4691,0;-15.7795,.1819,0;-15.8336,-.5231,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7089,3.9721,0;-1.7695,3.6291,0;-6.423,4.6156,0;-5.4826,4.2754,0;-10.139,5.2482,0;-9.1976,4.9108,0;-15.5566,4.7838,0;-14.5737,4.9681,0;-15.4032,1.2516,0;-15.3724,3.8009,0;-14.021,2.0194,0;-15.1881,2.8181,0;-1.9551,-1.2359,0;-5.6539,-.5901,0;-9.3546,.0448,0;-13.0572,.6688,0;-16.8037,1.9383,0;1.6161,-1.2553,0;-2.5659,-.0255,0;-6.2683,.6185,0;-9.9726,1.2515,0;2.9122,.4164,0;1.4983,4.4674,0;-2.2173,5.1233,0;-5.9347,5.7682,0;-9.6541,6.4023,0;-15.7211,6.0248,0;-13.7321,4.549,0;-14.7077,.6189,0;
Duplicates	ChEBI192637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192637.sdf