CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192254 (105895)

Formula C₃₉H₆₆N₂O₂₉

MW 1026.95

InChIKey INQKCDUPPYJMBG-IHBONYPBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 70

Number_Rings 6

Number_Bonds 141

Rotat_Bonds 34

Unbranched_Chain 2

Chiral_Centers 29

ONatoms 31

HB_Donor 18

HB_Acceptor 18

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 29

Lipinski_HB_Donors 18

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -10.1

logP -11.3643

PSA 483.41

MR 213.43

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1251.33459

PM7_Total_Energy_ev -14616.93603

PM7_Electronic_Energy_ev -209915.0519

PM7_Dipole_Debye 5.78732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 765.64

PM7_COSMO_Volue_cubic_ang 1120.85

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.946

PM7_Global_Hardness_ev 4.973

PM7_Global_Softness_ev 0.20108586366378445

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.24325

PM7_Electrophilicity_ev 2.2172145586165293

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C

InChI 1/C39H66N2O29/c1-9-19(48)25(54)28(57)36(62-9)61-8-16-31(23(52)17(34(59)63-16)40-10(2)45)67-35-18(41-11(3)46)24(53)30(15(6-44)66-35)68-39-33(70-37-27(56)20(49)12(47)7-60-37)32(22(51)14(5-43)65-39)69-38-29(58)26(55)21(50)13(4-42)64-38/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/f/h40-41H

InChI_3D 1S/C39H66N2O29/c1-9-19(48)25(54)28(57)36(62-9)61-8-16-31(23(52)17(34(59)63-16)40-10(2)45)67-35-18(41-11(3)46)24(53)30(15(6-44)66-35)68-39-33(70-37-27(56)20(49)12(47)7-60-37)32(22(51)14(5-43)65-39)69-38-29(58)26(55)21(50)13(4-42)64-38/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39-/m0/s1

AuxInfo 1/1/N:35,33,34,36,37,38,3,39,22,1,2,6,23,24,26,25,4,5,13,9,14,15,7,8,10,11,18,20,19,17,16,12,21,27,28,31,29,30,32,40,41,63,64,65,42,43,50,56,53,57,58,51,52,54,55,59,61,60,62,44,70,45,48,46,47,49,67,68,66,69/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s6;;;;s10;s11;s12;s7;s8;s9;s11;s10;s12;s13;s14;s15;s16;s17;s4;s5;s18;s19;s20;s21;s1;s2;s22;s23;s24;s26;s25;s1s4;s2s5;d1;d2;s3s29;s22s31;s23s30;s24s32;s25s27;s26s28;s6;s7;s8;s9;s10;s11;s13;s14;s15;s18;s19;s20;s27;s36;s37;s38;s12s30;s16s28;s17s32;s21s29;s31s39;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:9.4885,-4.5673,0;3.6814,-.8911,0;-.8675,1.5027,0;9.4749,-2.1564,0;5.2825,.9114,0;-.8675,.4975,0;8.4925,-1.9693,0;4.2996,1.0956,0;;10.991,4.7513,0;-2.6211,4.6162,0;1.8241,5.0831,0;11.857,4.2512,0;-2.624,5.6162,0;2.6902,5.5831,0;8.1579,-1.0269,0;3.9622,2.037,0;.8675,.4975,0;-1.7565,4.1137,0;10.1221,4.2563,0;1.8182,4.0831,0;11.8541,3.246,0;-1.7535,6.1188,0;3.5592,5.0779,0;8.8124,-.2639,0;4.6144,2.802,0;10.1293,-1.3934,0;5.9347,1.6763,0;.8675,1.5027,0;-.886,4.6163,0;10.1191,3.2511,0;2.6872,3.578,0;10.4754,-4.4062,0;3.3302,-1.8274,0;12.4543,1.6021,0;-.6339,7.4638,0;4.1594,6.7218,0;4.9601,3.7403,0;9.4222,1.3765,0;8.8555,-3.7931,0;4.6679,-.7271,0;9.1345,-5.5025,0;3.0462,-.1188,0;0,2.0104,0;10.9851,2.7409,0;-.8801,5.6214,0;3.5622,4.0728,0;9.8014,-.4432,0;5.6039,2.6255,0;-1.4629,-1.1481,0;7.5061,-2.1332,0;3.3136,.9288,0;1.1236,-1.3417,0;9.8714,6.0962,0;-3.2212,2.9723,0;12.4572,5.8951,0;-4.3468,5.309,0;1.5667,6.9248,0;1.8525,.6702,0;-1.1145,3.347,0;8.3975,3.9591,0;11.237,-2.7482,0;.0059,8.2324,0;4.5023,7.6611,0;5.3058,4.6786,0;.0995,4.786,0;7.0463,.3247,0;3.3247,2.8075,0;1.2132,2.441,0;9.7706,2.3138,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.9049,-2.4115,0;5.7133,.6576,0;-1.36,.5838,0;8.4867,-2.4692,0;4.2952,.5956,0;-.321,-.3833,0;11.3132,5.1336,0;-3.1136,4.7025,0;1.654,5.5533,0;12.3493,4.1634,0;-2.7955,6.0859,0;3.0123,5.9655,0;7.7227,-1.273,0;3.5277,1.7896,0;1.0376,.0273,0;-2.0787,3.7313,0;9.9533,4.727,0;1.3262,4.1724,0;12.3466,3.3324,0;-2.0756,6.5012,0;4.0517,4.9916,0;8.3816,-.01,0;4.1829,3.0545,0;10.566,-1.1498,0;6.3706,1.9212,0;1.3597,1.4149,0;-.7159,4.1461,0;9.6271,3.3403,0;2.364,3.1965,0;10.5559,-4.8996,0;10.3948,-3.9127,0;10.9689,-4.3256,0;2.862,-1.6518,0;3.7983,-2.003,0;3.1546,-2.2956,0;12.9239,1.7736,0;11.9846,1.4307,0;12.6258,1.1325,0;-1.0182,7.7837,0;-.2496,7.1439,0;3.6897,6.8933,0;4.6291,6.5503,0;5.4293,3.5674,0;4.4909,3.9131,0;8.9535,1.5507,0;9.8908,1.2022,0;8.362,-3.8736,0;4.9855,-1.1133,0;-1.9551,-1.2359,0;7.3304,-2.6013,0;2.9949,1.314,0;.9521,-1.8113,0;10.0442,6.5654,0;-3.7137,2.886,0;12.9497,5.9814,0;-4.669,5.6914,0;1.7382,7.3945,0;2.0239,1.1399,0;-.622,3.4334,0;8.0776,4.3434,0;11.7305,-2.6677,0;-.167,8.7016,0;4.1813,8.0445,0;5.7986,4.7635,0;

Duplicates ChEBI192254

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192254.sdf

Formula	C₃₉H₆₆N₂O₂₉
MW	1026.95
InChIKey	INQKCDUPPYJMBG-IHBONYPBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	70
Number_Rings	6
Number_Bonds	141
Rotat_Bonds	34
Unbranched_Chain	2
Chiral_Centers	29
ONatoms	31
HB_Donor	18
HB_Acceptor	18
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	29
Lipinski_HB_Donors	18
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-10.1
logP	-11.3643
PSA	483.41
MR	213.43
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1251.33459
PM7_Total_Energy_ev	-14616.93603
PM7_Electronic_Energy_ev	-209915.0519
PM7_Dipole_Debye	5.78732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	765.64
PM7_COSMO_Volue_cubic_ang	1120.85
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.946
PM7_Global_Hardness_ev	4.973
PM7_Global_Softness_ev	0.20108586366378445
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.24325
PM7_Electrophilicity_ev	2.2172145586165293
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C
InChI	1/C39H66N2O29/c1-9-19(48)25(54)28(57)36(62-9)61-8-16-31(23(52)17(34(59)63-16)40-10(2)45)67-35-18(41-11(3)46)24(53)30(15(6-44)66-35)68-39-33(70-37-27(56)20(49)12(47)7-60-37)32(22(51)14(5-43)65-39)69-38-29(58)26(55)21(50)13(4-42)64-38/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/f/h40-41H
InChI_3D	1S/C39H66N2O29/c1-9-19(48)25(54)28(57)36(62-9)61-8-16-31(23(52)17(34(59)63-16)40-10(2)45)67-35-18(41-11(3)46)24(53)30(15(6-44)66-35)68-39-33(70-37-27(56)20(49)12(47)7-60-37)32(22(51)14(5-43)65-39)69-38-29(58)26(55)21(50)13(4-42)64-38/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39-/m0/s1
AuxInfo	1/1/N:35,33,34,36,37,38,3,39,22,1,2,6,23,24,26,25,4,5,13,9,14,15,7,8,10,11,18,20,19,17,16,12,21,27,28,31,29,30,32,40,41,63,64,65,42,43,50,56,53,57,58,51,52,54,55,59,61,60,62,44,70,45,48,46,47,49,67,68,66,69/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s6;;;;s10;s11;s12;s7;s8;s9;s11;s10;s12;s13;s14;s15;s16;s17;s4;s5;s18;s19;s20;s21;s1;s2;s22;s23;s24;s26;s25;s1s4;s2s5;d1;d2;s3s29;s22s31;s23s30;s24s32;s25s27;s26s28;s6;s7;s8;s9;s10;s11;s13;s14;s15;s18;s19;s20;s27;s36;s37;s38;s12s30;s16s28;s17s32;s21s29;s31s39;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:9.4885,-4.5673,0;3.6814,-.8911,0;-.8675,1.5027,0;9.4749,-2.1564,0;5.2825,.9114,0;-.8675,.4975,0;8.4925,-1.9693,0;4.2996,1.0956,0;;10.991,4.7513,0;-2.6211,4.6162,0;1.8241,5.0831,0;11.857,4.2512,0;-2.624,5.6162,0;2.6902,5.5831,0;8.1579,-1.0269,0;3.9622,2.037,0;.8675,.4975,0;-1.7565,4.1137,0;10.1221,4.2563,0;1.8182,4.0831,0;11.8541,3.246,0;-1.7535,6.1188,0;3.5592,5.0779,0;8.8124,-.2639,0;4.6144,2.802,0;10.1293,-1.3934,0;5.9347,1.6763,0;.8675,1.5027,0;-.886,4.6163,0;10.1191,3.2511,0;2.6872,3.578,0;10.4754,-4.4062,0;3.3302,-1.8274,0;12.4543,1.6021,0;-.6339,7.4638,0;4.1594,6.7218,0;4.9601,3.7403,0;9.4222,1.3765,0;8.8555,-3.7931,0;4.6679,-.7271,0;9.1345,-5.5025,0;3.0462,-.1188,0;0,2.0104,0;10.9851,2.7409,0;-.8801,5.6214,0;3.5622,4.0728,0;9.8014,-.4432,0;5.6039,2.6255,0;-1.4629,-1.1481,0;7.5061,-2.1332,0;3.3136,.9288,0;1.1236,-1.3417,0;9.8714,6.0962,0;-3.2212,2.9723,0;12.4572,5.8951,0;-4.3468,5.309,0;1.5667,6.9248,0;1.8525,.6702,0;-1.1145,3.347,0;8.3975,3.9591,0;11.237,-2.7482,0;.0059,8.2324,0;4.5023,7.6611,0;5.3058,4.6786,0;.0995,4.786,0;7.0463,.3247,0;3.3247,2.8075,0;1.2132,2.441,0;9.7706,2.3138,0;-1.3597,1.4149,0;-1.0404,1.9719,0;9.9049,-2.4115,0;5.7133,.6576,0;-1.36,.5838,0;8.4867,-2.4692,0;4.2952,.5956,0;-.321,-.3833,0;11.3132,5.1336,0;-3.1136,4.7025,0;1.654,5.5533,0;12.3493,4.1634,0;-2.7955,6.0859,0;3.0123,5.9655,0;7.7227,-1.273,0;3.5277,1.7896,0;1.0376,.0273,0;-2.0787,3.7313,0;9.9533,4.727,0;1.3262,4.1724,0;12.3466,3.3324,0;-2.0756,6.5012,0;4.0517,4.9916,0;8.3816,-.01,0;4.1829,3.0545,0;10.566,-1.1498,0;6.3706,1.9212,0;1.3597,1.4149,0;-.7159,4.1461,0;9.6271,3.3403,0;2.364,3.1965,0;10.5559,-4.8996,0;10.3948,-3.9127,0;10.9689,-4.3256,0;2.862,-1.6518,0;3.7983,-2.003,0;3.1546,-2.2956,0;12.9239,1.7736,0;11.9846,1.4307,0;12.6258,1.1325,0;-1.0182,7.7837,0;-.2496,7.1439,0;3.6897,6.8933,0;4.6291,6.5503,0;5.4293,3.5674,0;4.4909,3.9131,0;8.9535,1.5507,0;9.8908,1.2022,0;8.362,-3.8736,0;4.9855,-1.1133,0;-1.9551,-1.2359,0;7.3304,-2.6013,0;2.9949,1.314,0;.9521,-1.8113,0;10.0442,6.5654,0;-3.7137,2.886,0;12.9497,5.9814,0;-4.669,5.6914,0;1.7382,7.3945,0;2.0239,1.1399,0;-.622,3.4334,0;8.0776,4.3434,0;11.7305,-2.6677,0;-.167,8.7016,0;4.1813,8.0445,0;5.7986,4.7635,0;
Duplicates	ChEBI192254
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192254.sdf