CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01901 (2137)

Formula C₁₂H₂₂O₃₅S₈

MW 982.76

InChIKey WEPNHBQBLCNOBB-USIOCUSONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 35

HB_Donor 8

HB_Acceptor 24

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 35

Lipinski_Violations 3

XLogP3 0

XLogP -13.49

logP 1.8676

PSA 603.53

MR 151.829

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1445.92705

PM7_Total_Energy_ev -13519.9203

PM7_Electronic_Energy_ev -159130.46915

PM7_Dipole_Debye 8.06062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.187

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 569.34

PM7_COSMO_Volue_cubic_ang 802.09

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 11.187

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -6.4365

PM7_Electronigativity_ev 6.4365

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 4.360439137985475

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{R},5~{R})-3,4-disulfooxy-2,5-bis(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate

SMILES C1(C(C(OC(C1OS(=O)(=O)O)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)OC[C@@]1(O[C@H]2O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O

InChI 1/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/f/h13,16,19,22,25,28,31,34H

InChI_3D 1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

AuxInfo 1/1/N:10,11,12,6,7,2,3,1,4,5,8,9,23,24,36,25,26,37,27,28,38,15,16,32,17,18,33,13,14,31,19,20,34,21,22,35,45,46,47,29,30,44,40,41,39,42,43,53,54,55,49,50,48,51,52/E:(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)/F:10,11,12,6,7,2,3,1,4,5,8,9,36,23,24,37,25,26,38,27,28,32,15,16,33,17,18,31,13,14,34,19,20,35,21,22,45,46,47,29,30,44,40,41,39,42,43,53,54,55,49,50,48,51,52/E:(14,15)(17,18)(20,21)(23,24)(26,27)(29,30)(32,33)(35,36)/CRV:48.6,49.6,50.6,51.6,52.6,53.6,54.6,55.6/rA:77cCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;;;;;;;;;;;;;;;;;s6s8;s7s9;;;;;;;;;s1;s2;s3;s4;s5;s8s9;s10;s11;s12;d13d14s31s39;d15d16s32s40;d17d18s33s41;d19d20s34s42;d21d22s35s43;d23d24s36s45;d25d26s37s46;d27d28s38s47;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;1.0391,6.0329,0;.8675,.4975,0;1.1068,5.0337,0;-.8675,1.5027,0;1.9681,6.403,0;.8675,1.5027,0;2.0775,4.7869,0;-2.5903,1.1954,0;3.4196,7.3805,0;2.9749,4.3456,0;2.5323,-1.4663,0;.999,-2.7504,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;-.6708,8.4075,0;.0197,9.6417,0;2.6648,1.8279,0;3.8224,1.0156,0;-1.6791,4.1386,0;-1.6033,6.1372,0;-4.3837,-.1402,0;-4.7348,1.8287,0;4.52,9.327,0;5.6371,7.6681,0;4.3283,2.5656,0;5.2109,4.3604,0;0,2.0104,0;2.6121,5.6375,0;2.4077,-2.875,0;-2.1433,-3.0288,0;1.2539,8.9512,0;3.0101,-.1421,0;-2.6405,5.1758,0;-5.5437,.6687,0;5.908,9.0561,0;5.6669,3.0217,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.5634,7.717,0;1.8525,.6702,0;-.6419,5.1,0;1.4725,3.1448,0;-3.5748,1.0198,0;4.2491,7.939,0;3.8722,3.9043,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;.2916,8.6793,0;2.8375,.8429,0;-1.6412,5.1379,0;-4.5592,.8443,0;5.0786,8.4976,0;4.7696,3.463,0;-.321,-.3833,0;-1.36,.5838,0;.5465,5.9476,0;1.0376,.0273,0;1.0353,4.5388,0;-1.0404,1.9719,0;1.7346,6.8451,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.1403,7.7952,0;3.6989,6.9657,0;2.7542,3.8969,0;3.1955,4.7943,0;2.9002,-2.7887,0;-1.8211,-3.4112,0;1.3768,9.4358,0;3.4798,-.3135,0;-2.9067,4.7526,0;-5.7138,.1985,0;5.8735,9.5549,0;5.7002,2.5228,0;

Duplicates DB01901

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01901.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01901.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01901.sdf

Formula	C₁₂H₂₂O₃₅S₈
MW	982.76
InChIKey	WEPNHBQBLCNOBB-USIOCUSONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	35
HB_Donor	8
HB_Acceptor	24
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	35
Lipinski_Violations	3
XLogP3	0
XLogP	-13.49
logP	1.8676
PSA	603.53
MR	151.829
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1445.92705
PM7_Total_Energy_ev	-13519.9203
PM7_Electronic_Energy_ev	-159130.46915
PM7_Dipole_Debye	8.06062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.187
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	569.34
PM7_COSMO_Volue_cubic_ang	802.09
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	11.187
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-6.4365
PM7_Electronigativity_ev	6.4365
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	4.360439137985475
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{R},5~{R})-3,4-disulfooxy-2,5-bis(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
SMILES	C1(C(C(OC(C1OS(=O)(=O)O)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)OC[C@@]1(O[C@H]2O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O
InChI	1/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/f/h13,16,19,22,25,28,31,34H
InChI_3D	1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
AuxInfo	1/1/N:10,11,12,6,7,2,3,1,4,5,8,9,23,24,36,25,26,37,27,28,38,15,16,32,17,18,33,13,14,31,19,20,34,21,22,35,45,46,47,29,30,44,40,41,39,42,43,53,54,55,49,50,48,51,52/E:(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)/F:10,11,12,6,7,2,3,1,4,5,8,9,36,23,24,37,25,26,38,27,28,32,15,16,33,17,18,31,13,14,34,19,20,35,21,22,45,46,47,29,30,44,40,41,39,42,43,53,54,55,49,50,48,51,52/E:(14,15)(17,18)(20,21)(23,24)(26,27)(29,30)(32,33)(35,36)/CRV:48.6,49.6,50.6,51.6,52.6,53.6,54.6,55.6/rA:77cCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;;;;;;;;;;;;;;;;;s6s8;s7s9;;;;;;;;;s1;s2;s3;s4;s5;s8s9;s10;s11;s12;d13d14s31s39;d15d16s32s40;d17d18s33s41;d19d20s34s42;d21d22s35s43;d23d24s36s45;d25d26s37s46;d27d28s38s47;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s31;s32;s33;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;1.0391,6.0329,0;.8675,.4975,0;1.1068,5.0337,0;-.8675,1.5027,0;1.9681,6.403,0;.8675,1.5027,0;2.0775,4.7869,0;-2.5903,1.1954,0;3.4196,7.3805,0;2.9749,4.3456,0;2.5323,-1.4663,0;.999,-2.7504,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;-.6708,8.4075,0;.0197,9.6417,0;2.6648,1.8279,0;3.8224,1.0156,0;-1.6791,4.1386,0;-1.6033,6.1372,0;-4.3837,-.1402,0;-4.7348,1.8287,0;4.52,9.327,0;5.6371,7.6681,0;4.3283,2.5656,0;5.2109,4.3604,0;0,2.0104,0;2.6121,5.6375,0;2.4077,-2.875,0;-2.1433,-3.0288,0;1.2539,8.9512,0;3.0101,-.1421,0;-2.6405,5.1758,0;-5.5437,.6687,0;5.908,9.0561,0;5.6669,3.0217,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;.5634,7.717,0;1.8525,.6702,0;-.6419,5.1,0;1.4725,3.1448,0;-3.5748,1.0198,0;4.2491,7.939,0;3.8722,3.9043,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;.2916,8.6793,0;2.8375,.8429,0;-1.6412,5.1379,0;-4.5592,.8443,0;5.0786,8.4976,0;4.7696,3.463,0;-.321,-.3833,0;-1.36,.5838,0;.5465,5.9476,0;1.0376,.0273,0;1.0353,4.5388,0;-1.0404,1.9719,0;1.7346,6.8451,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.1403,7.7952,0;3.6989,6.9657,0;2.7542,3.8969,0;3.1955,4.7943,0;2.9002,-2.7887,0;-1.8211,-3.4112,0;1.3768,9.4358,0;3.4798,-.3135,0;-2.9067,4.7526,0;-5.7138,.1985,0;5.8735,9.5549,0;5.7002,2.5228,0;
Duplicates	DB01901
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01901.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01901.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01901.sdf