CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11185 (9059)

Formula C₁₄H₁₂O₆S

MW 308.31

InChIKey CXVGEDCSTKKODG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.9593

PSA 109.28

MR 74.6903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.10579

PM7_Total_Energy_ev -3829.35877

PM7_Electronic_Energy_ev -25135.34011

PM7_Dipole_Debye 10.1017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 295.83

PM7_COSMO_Volue_cubic_ang 326.88

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -5.5015

PM7_Electronigativity_ev 5.5015

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 3.3154236225216343

OPENEYE_Name 5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid

SMILES c1ccc(cc1)C(=O)c2cc(c(cc2O)OC)S(=O)(=O)O

Canonical_SMILES COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1

InChI 1/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,18,15,16,17,19,20,21/E:(3,4)(5,6)(17,18,19)/F:14,1,2,3,4,5,6,7,8,9,10,11,12,13,18,15,19,16,17,20,21/E:(3,4)(5,6)(18,19)/CRV:21.6/rA:33nCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s7;s6d11;s8s9;;d13;;;s10;;s11s14;s12d16d17s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7373,3.7591,0;-1.7313,5.7642,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2604,0;-2.6026,5.2629,0;-2.61,4.2578,0;0,3.7604,0;-3.462,6.7667,0;.866,4.2604,0;-3.9755,4.6258,0;-2.978,2.8923,0;-.0007,5.7592,0;-4.3435,3.2603,0;-3.4664,5.7667,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7365,3.2591,0;-1.7299,6.2642,0;-3.962,6.7689,0;-2.962,6.7645,0;-3.4598,7.2667,0;.4319,5.5085,0;-4.7761,3.5109,0;

Duplicates DB11185

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11185.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11185.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11185.sdf

Formula	C₁₄H₁₂O₆S
MW	308.31
InChIKey	CXVGEDCSTKKODG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.9593
PSA	109.28
MR	74.6903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.10579
PM7_Total_Energy_ev	-3829.35877
PM7_Electronic_Energy_ev	-25135.34011
PM7_Dipole_Debye	10.1017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	295.83
PM7_COSMO_Volue_cubic_ang	326.88
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-5.5015
PM7_Electronigativity_ev	5.5015
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	3.3154236225216343
OPENEYE_Name	5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid
SMILES	c1ccc(cc1)C(=O)c2cc(c(cc2O)OC)S(=O)(=O)O
Canonical_SMILES	COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1
InChI	1/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,18,15,16,17,19,20,21/E:(3,4)(5,6)(17,18,19)/F:14,1,2,3,4,5,6,7,8,9,10,11,12,13,18,15,19,16,17,20,21/E:(3,4)(5,6)(18,19)/CRV:21.6/rA:33nCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s7;s6d11;s8s9;;d13;;;s10;;s11s14;s12d16d17s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7373,3.7591,0;-1.7313,5.7642,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2604,0;-2.6026,5.2629,0;-2.61,4.2578,0;0,3.7604,0;-3.462,6.7667,0;.866,4.2604,0;-3.9755,4.6258,0;-2.978,2.8923,0;-.0007,5.7592,0;-4.3435,3.2603,0;-3.4664,5.7667,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7365,3.2591,0;-1.7299,6.2642,0;-3.962,6.7689,0;-2.962,6.7645,0;-3.4598,7.2667,0;.4319,5.5085,0;-4.7761,3.5109,0;
Duplicates	DB11185
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11185.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11185.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11185.sdf