CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12109_s0 (9844)

Formula C₂₂H₂₈O₂S₂

MW 388.58

InChIKey ZYRLHJIMTROTBO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 6.2569

PSA 87.9

MR 116.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.70564

PM7_Total_Energy_ev -4025.05902

PM7_Electronic_Energy_ev -31430.41063

PM7_Dipole_Debye 3.45582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 441.63

PM7_COSMO_Volue_cubic_ang 503.9

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.254213758628898

OPENEYE_Name (6~{R})-6,8-bis(benzylsulfanyl)octanoic acid

SMILES c1ccc(cc1)CSCCC(CCCCC(=O)O)SCc2ccccc2

Canonical_SMILES OC(=O)CCCC[C@@H](SCc1ccccc1)CCSCc1ccccc1

InChI 1/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)/t21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,18,17,7,8,9,10,19,16,20,21,14,15,11,12,22,13,23,24,25,26/E:(3,4)(5,6)(9,10)(11,12)(23,24)/F:1,2,3,4,5,6,18,17,7,8,9,10,19,16,20,21,14,15,11,12,22,13,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s13;s16;s17;s18;;s20;s19s20;d13;s13;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;5.0104,7.0104,0;-.8675,.4975,0;.8675,.4975,0;4.5129,6.1429,0;4.5129,7.8779,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,6.1429,0;3.5077,7.8779,0;0,2.0104,0;3,7.0104,0;0,12.0104,0;0,3.0104,0;2,7.0104,0;0,11.0104,0;0,10.0104,0;0,9.0104,0;0,8.0104,0;0,6.0104,0;0,5.0104,0;0,7.0104,0;.866,12.5104,0;-.866,12.5104,0;0,4.0104,0;1,7.0104,0;0,-.5,0;5.5104,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7635,5.7103,0;4.7635,8.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.259,5.7092,0;3.259,8.3116,0;-.5,3.0104,0;.5,3.0104,0;2,6.5104,0;2,7.5104,0;.5,11.0104,0;-.5,11.0104,0;.5,10.0104,0;-.5,10.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,7.0104,0;-.866,13.0104,0;

Duplicates DB12109_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12109_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12109_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12109_s0.sdf

Formula	C₂₂H₂₈O₂S₂
MW	388.58
InChIKey	ZYRLHJIMTROTBO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	6.2569
PSA	87.9
MR	116.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.70564
PM7_Total_Energy_ev	-4025.05902
PM7_Electronic_Energy_ev	-31430.41063
PM7_Dipole_Debye	3.45582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	441.63
PM7_COSMO_Volue_cubic_ang	503.9
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.254213758628898
OPENEYE_Name	(6~{R})-6,8-bis(benzylsulfanyl)octanoic acid
SMILES	c1ccc(cc1)CSCCC(CCCCC(=O)O)SCc2ccccc2
Canonical_SMILES	OC(=O)CCCC[C@@H](SCc1ccccc1)CCSCc1ccccc1
InChI	1/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)/t21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,18,17,7,8,9,10,19,16,20,21,14,15,11,12,22,13,23,24,25,26/E:(3,4)(5,6)(9,10)(11,12)(23,24)/F:1,2,3,4,5,6,18,17,7,8,9,10,19,16,20,21,14,15,11,12,22,13,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s13;s16;s17;s18;;s20;s19s20;d13;s13;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;5.0104,7.0104,0;-.8675,.4975,0;.8675,.4975,0;4.5129,6.1429,0;4.5129,7.8779,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,6.1429,0;3.5077,7.8779,0;0,2.0104,0;3,7.0104,0;0,12.0104,0;0,3.0104,0;2,7.0104,0;0,11.0104,0;0,10.0104,0;0,9.0104,0;0,8.0104,0;0,6.0104,0;0,5.0104,0;0,7.0104,0;.866,12.5104,0;-.866,12.5104,0;0,4.0104,0;1,7.0104,0;0,-.5,0;5.5104,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7635,5.7103,0;4.7635,8.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.259,5.7092,0;3.259,8.3116,0;-.5,3.0104,0;.5,3.0104,0;2,6.5104,0;2,7.5104,0;.5,11.0104,0;-.5,11.0104,0;.5,10.0104,0;-.5,10.0104,0;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,7.0104,0;-.866,13.0104,0;
Duplicates	DB12109_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12109_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12109_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12109_s0.sdf