CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03617_p7 (3899)

Formula C₃₇H₆₄NO₂₆

MW 938.9

InChIKey YXELUDMUQSCWQW-XRNNKGNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 128

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 133

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 29

ONatoms 27

HB_Donor 18

HB_Acceptor 17

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 18

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -9.21

logP -11.8871

PSA 443.59

MR 200.39

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -964.99308

PM7_Total_Energy_ev -13265.47268

PM7_Electronic_Energy_ev -164049.48685

PM7_Dipole_Debye 7.47589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.786

PM7_LUMO_Energy_ev -3.041

PM7_COSMO_Area_square_ang 784.61

PM7_COSMO_Volue_cubic_ang 1043.11

PM7_Electron_Affinity_ev 3.041

PM7_Ionization_Energy_ev 11.786

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -7.4135

PM7_Electronigativity_ev 7.4135

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 6.284732104059462

OPENEYE_Name [(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4C)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/p+1/fC37H64NO26/h38H/q+1

InChI_3D 1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/p+1/t8-,9-,10-,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-/m1/s1

AuxInfo 1/1/N:32,33,34,1,35,37,36,22,23,24,2,3,26,25,5,13,6,8,9,7,10,12,11,19,17,18,21,20,14,4,16,15,27,29,30,31,28,38,58,60,59,51,44,46,47,45,48,50,49,54,52,53,56,55,57,41,39,40,43,42,62,61,63,64/F:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;;s9;s10;s11;s12;s8;s9;s10;s11;s12;s5;s13;s14;s15;s16;s19;s20;s17;s18;s21;s22;s23;s24;s2;s25;s26;s3s5;s22s29;s23s30;s24s27;s25s28;s26s31;s6;s7;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s27;s35;s36;s37;s4s28;s14s31;s16s29;s15s30;s1;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;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s38;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-3.7933,-3.7987,0;-.8675,.4975,0;-2.9302,-2.2937,0;-3.8022,-2.7936,0;;-7.9565,-10.8098,0;.8303,8.0247,0;-5.5755,-7.8977,0;.575,3.5579,0;-8.8313,-10.325,0;1.8153,7.852,0;-6.4474,-7.4079,0;1.5589,3.3794,0;.8675,.4975,0;-7.0964,-10.2996,0;.4819,8.9621,0;-4.7124,-7.3926,0;.2321,4.4973,0;-.8675,1.5027,0;-8.846,-9.3199,0;2.4584,8.6245,0;-6.4562,-6.4027,0;2.2066,4.1481,0;1.125,9.7346,0;-4.7213,-6.3874,0;.8675,1.5027,0;-7.1112,-9.2945,0;.8797,5.266,0;-2.5903,1.1954,0;-9.475,-7.6869,0;3.3245,9.1244,0;-2.917,-5.2988,0;-7.0757,-4.766,0;3.7273,5.0141,0;-1.4629,-1.1481,0;0,2.0104,0;-7.986,-8.7996,0;2.1166,9.5697,0;-5.5932,-5.8874,0;1.8703,5.0953,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-6.8134,-12.1348,0;-.8916,7.7125,0;-4.4402,-9.2294,0;-.41,3.3852,0;-9.4024,-11.9792,0;2.5912,.7997,0;-6.1141,-10.1125,0;-.6495,10.2972,0;-2.9915,-7.0752,0;-.8914,5.839,0;1.4597,10.6769,0;-1.917,-5.2944,0;-7.4296,-3.8307,0;4.5963,5.509,0;-4.3838,-5.4461,0;1.2199,6.2064,0;1.2132,2.441,0;-6.7793,-8.3512,0;-1.6245,-4.0425,0;-1.5657,-2.8801,0;-4.2863,-3.7153,0;-1.36,.5838,0;-2.6092,-1.9103,0;-3.9736,-2.3239,0;-.321,-.3833,0;-8.2719,-11.1978,0;.8317,7.5247,0;-5.8932,-8.2839,0;.5735,3.0579,0;-9.325,-10.2459,0;2.249,7.6032,0;-6.9406,-7.3259,0;1.9912,3.1281,0;1.0376,.0273,0;-6.9195,-10.7672,0;.0503,8.7096,0;-4.5382,-7.8613,0;-.201,4.2473,0;-1.0404,1.9719,0;-9.3369,-9.415,0;2.7806,8.2421,0;-6.9477,-6.4948,0;2.5265,3.7638,0;.6906,9.9821,0;-4.2283,-6.4709,0;1.3597,1.4149,0;-6.6177,-9.3751,0;.4467,5.516,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-9.9416,-7.8666,0;-9.0084,-7.5072,0;-9.6548,-7.2203,0;3.5745,8.6914,0;3.0745,9.5575,0;3.7575,9.3744,0;-2.9148,-5.7988,0;-3.417,-5.301,0;-7.5433,-4.943,0;-6.608,-4.589,0;3.9747,4.5796,0;3.4799,5.4486,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-6.978,-12.6069,0;-1.0604,7.2418,0;-4.6075,-9.7006,0;-.5815,2.9156,0;-9.8933,-12.0742,0;2.9122,.4164,0;-5.7875,-10.491,0;-1.1414,10.208,0;-2.6671,-7.4557,0;-1.3839,5.7527,0;1.9514,10.7676,0;-1.6651,-5.7264,0;-7.9231,-3.7502,0;5.0278,5.2564,0;-1.933,-.978,0;

Duplicates DB03617_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p7.sdf

Formula	C₃₇H₆₄NO₂₆
MW	938.9
InChIKey	YXELUDMUQSCWQW-XRNNKGNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	128
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	133
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	29
ONatoms	27
HB_Donor	18
HB_Acceptor	17
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	18
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-9.21
logP	-11.8871
PSA	443.59
MR	200.39
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-964.99308
PM7_Total_Energy_ev	-13265.47268
PM7_Electronic_Energy_ev	-164049.48685
PM7_Dipole_Debye	7.47589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.786
PM7_LUMO_Energy_ev	-3.041
PM7_COSMO_Area_square_ang	784.61
PM7_COSMO_Volue_cubic_ang	1043.11
PM7_Electron_Affinity_ev	3.041
PM7_Ionization_Energy_ev	11.786
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-7.4135
PM7_Electronigativity_ev	7.4135
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	6.284732104059462
OPENEYE_Name	[(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5,6-trihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4C)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/p+1/fC37H64NO26/h38H/q+1
InChI_3D	1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/p+1/t8-,9-,10-,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-/m1/s1
AuxInfo	1/1/N:32,33,34,1,35,37,36,22,23,24,2,3,26,25,5,13,6,8,9,7,10,12,11,19,17,18,21,20,14,4,16,15,27,29,30,31,28,38,58,60,59,51,44,46,47,45,48,50,49,54,52,53,56,55,57,41,39,40,43,42,62,61,63,64/F:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;;s9;s10;s11;s12;s8;s9;s10;s11;s12;s5;s13;s14;s15;s16;s19;s20;s17;s18;s21;s22;s23;s24;s2;s25;s26;s3s5;s22s29;s23s30;s24s27;s25s28;s26s31;s6;s7;s8;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s27;s35;s36;s37;s4s28;s14s31;s16s29;s15s30;s1;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;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s38;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-3.7933,-3.7987,0;-.8675,.4975,0;-2.9302,-2.2937,0;-3.8022,-2.7936,0;;-7.9565,-10.8098,0;.8303,8.0247,0;-5.5755,-7.8977,0;.575,3.5579,0;-8.8313,-10.325,0;1.8153,7.852,0;-6.4474,-7.4079,0;1.5589,3.3794,0;.8675,.4975,0;-7.0964,-10.2996,0;.4819,8.9621,0;-4.7124,-7.3926,0;.2321,4.4973,0;-.8675,1.5027,0;-8.846,-9.3199,0;2.4584,8.6245,0;-6.4562,-6.4027,0;2.2066,4.1481,0;1.125,9.7346,0;-4.7213,-6.3874,0;.8675,1.5027,0;-7.1112,-9.2945,0;.8797,5.266,0;-2.5903,1.1954,0;-9.475,-7.6869,0;3.3245,9.1244,0;-2.917,-5.2988,0;-7.0757,-4.766,0;3.7273,5.0141,0;-1.4629,-1.1481,0;0,2.0104,0;-7.986,-8.7996,0;2.1166,9.5697,0;-5.5932,-5.8874,0;1.8703,5.0953,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-6.8134,-12.1348,0;-.8916,7.7125,0;-4.4402,-9.2294,0;-.41,3.3852,0;-9.4024,-11.9792,0;2.5912,.7997,0;-6.1141,-10.1125,0;-.6495,10.2972,0;-2.9915,-7.0752,0;-.8914,5.839,0;1.4597,10.6769,0;-1.917,-5.2944,0;-7.4296,-3.8307,0;4.5963,5.509,0;-4.3838,-5.4461,0;1.2199,6.2064,0;1.2132,2.441,0;-6.7793,-8.3512,0;-1.6245,-4.0425,0;-1.5657,-2.8801,0;-4.2863,-3.7153,0;-1.36,.5838,0;-2.6092,-1.9103,0;-3.9736,-2.3239,0;-.321,-.3833,0;-8.2719,-11.1978,0;.8317,7.5247,0;-5.8932,-8.2839,0;.5735,3.0579,0;-9.325,-10.2459,0;2.249,7.6032,0;-6.9406,-7.3259,0;1.9912,3.1281,0;1.0376,.0273,0;-6.9195,-10.7672,0;.0503,8.7096,0;-4.5382,-7.8613,0;-.201,4.2473,0;-1.0404,1.9719,0;-9.3369,-9.415,0;2.7806,8.2421,0;-6.9477,-6.4948,0;2.5265,3.7638,0;.6906,9.9821,0;-4.2283,-6.4709,0;1.3597,1.4149,0;-6.6177,-9.3751,0;.4467,5.516,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-9.9416,-7.8666,0;-9.0084,-7.5072,0;-9.6548,-7.2203,0;3.5745,8.6914,0;3.0745,9.5575,0;3.7575,9.3744,0;-2.9148,-5.7988,0;-3.417,-5.301,0;-7.5433,-4.943,0;-6.608,-4.589,0;3.9747,4.5796,0;3.4799,5.4486,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-6.978,-12.6069,0;-1.0604,7.2418,0;-4.6075,-9.7006,0;-.5815,2.9156,0;-9.8933,-12.0742,0;2.9122,.4164,0;-5.7875,-10.491,0;-1.1414,10.208,0;-2.6671,-7.4557,0;-1.3839,5.7527,0;1.9514,10.7676,0;-1.6651,-5.7264,0;-7.9231,-3.7502,0;5.0278,5.2564,0;-1.933,-.978,0;
Duplicates	DB03617_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03617_p7.sdf