CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12681 (10464)

Formula C₂₂H₃₀O₂S

MW 358.54

InChIKey WUILNKCFCLNXOK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.42

logP 6.8961

PSA 62.6

MR 110.998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.93144

PM7_Total_Energy_ev -3874.67019

PM7_Electronic_Energy_ev -33037.12046

PM7_Dipole_Debye 3.08505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 383.84

PM7_COSMO_Volue_cubic_ang 493.8

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.7634130963332897

OPENEYE_Name 2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid

SMILES c1ccc(c(c1)C(=O)O)SCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCSc1ccccc1C(=O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+

AuxInfo 1/1/N:14,15,16,17,1,2,18,19,7,21,8,22,3,4,9,20,11,12,13,5,6,10,23,24,25/E:(1,2)(23,24)/F:14,15,16,17,1,2,18,19,7,21,8,22,3,4,9,20,11,12,13,5,6,10,24,23,25/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;d7;w8;w9;s11;s11;s12;s13;s7;s8;s9;s12s18;s13s19;d10;s10;s6s20;s1;s2;s3;s4;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,9.7604,0;.866,7.2604,0;-1.7321,4.7604,0;1.735,2.0001,0;3.4641,10.7604,0;.866,8.2604,0;-1.7321,5.7604,0;4.3301,11.2604,0;2.5981,11.2604,0;0,8.7604,0;-2.5981,6.2604,0;2.5981,9.2604,0;0,6.7604,0;-.866,4.2604,0;1.732,8.7604,0;-.866,6.2604,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8971,9.5104,0;1.299,7.0104,0;-2.1651,4.5104,0;4.0801,11.6934,0;4.5801,10.8274,0;4.7631,11.5104,0;2.8481,11.6934,0;2.3481,10.8274,0;2.1651,11.5104,0;-.25,8.3274,0;.25,9.1934,0;-.433,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;2.8481,8.8274,0;2.3481,9.6934,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;1.482,9.1934,0;1.982,8.3274,0;-1.116,6.6934,0;-.616,5.8274,0;3.0333,1.7463,0;

Duplicates DB12681

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12681.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12681.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12681.sdf

Formula	C₂₂H₃₀O₂S
MW	358.54
InChIKey	WUILNKCFCLNXOK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.42
logP	6.8961
PSA	62.6
MR	110.998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.93144
PM7_Total_Energy_ev	-3874.67019
PM7_Electronic_Energy_ev	-33037.12046
PM7_Dipole_Debye	3.08505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	383.84
PM7_COSMO_Volue_cubic_ang	493.8
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.7634130963332897
OPENEYE_Name	2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)SCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCSc1ccccc1C(=O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
AuxInfo	1/1/N:14,15,16,17,1,2,18,19,7,21,8,22,3,4,9,20,11,12,13,5,6,10,23,24,25/E:(1,2)(23,24)/F:14,15,16,17,1,2,18,19,7,21,8,22,3,4,9,20,11,12,13,5,6,10,24,23,25/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;d7;w8;w9;s11;s11;s12;s13;s7;s8;s9;s12s18;s13s19;d10;s10;s6s20;s1;s2;s3;s4;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,9.7604,0;.866,7.2604,0;-1.7321,4.7604,0;1.735,2.0001,0;3.4641,10.7604,0;.866,8.2604,0;-1.7321,5.7604,0;4.3301,11.2604,0;2.5981,11.2604,0;0,8.7604,0;-2.5981,6.2604,0;2.5981,9.2604,0;0,6.7604,0;-.866,4.2604,0;1.732,8.7604,0;-.866,6.2604,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8971,9.5104,0;1.299,7.0104,0;-2.1651,4.5104,0;4.0801,11.6934,0;4.5801,10.8274,0;4.7631,11.5104,0;2.8481,11.6934,0;2.3481,10.8274,0;2.1651,11.5104,0;-.25,8.3274,0;.25,9.1934,0;-.433,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;2.8481,8.8274,0;2.3481,9.6934,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;1.482,9.1934,0;1.982,8.3274,0;-1.116,6.6934,0;-.616,5.8274,0;3.0333,1.7463,0;
Duplicates	DB12681
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12681.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12681.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12681.sdf