CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112168 (13316)

Formula C₁₄H₁₇NO₃S

MW 279.35

InChIKey WAWCXHCYRRUMGN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.4447

PSA 96.41

MR 75.2843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.66086

PM7_Total_Energy_ev -3198.55611

PM7_Electronic_Energy_ev -22726.86628

PM7_Dipole_Debye 3.45027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 282.75

PM7_COSMO_Volue_cubic_ang 337.02

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.7546943634596697

OPENEYE_Name 2-[cyclopentyl-(2-sulfanylbenzoyl)amino]acetic acid

SMILES c1ccc(c(c1)C(=O)N(C2CCCC2)CC(=O)O)S

Canonical_SMILES OC(=O)CN(C(=O)c1ccccc1S)C1CCCC1

InChI 1/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)

AuxInfo 1/1/N:9,10,1,2,11,12,3,4,14,13,5,6,8,7,15,17,18,16,19/E:(1,2)(5,6)(16,17)/F:9,10,1,2,11,12,3,4,14,13,5,6,8,7,15,18,17,16,19/E:(1,2)(5,6)/rA:36nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s11s12;s8;s7s13s14;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;3.2443,-.1293,0;4.7727,4.3588,0;5.7249,4.0481,0;4.1812,3.5508,0;5.7217,3.0436,0;4.7683,2.7412,0;3.2472,.8707,0;3.2502,1.8707,0;2.3886,3.3732,0;2.3768,-.6268,0;4.1088,-.6319,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.977,4.8152,0;4.3404,4.61,0;6.2221,3.9945,0;5.8298,4.5369,0;3.8106,3.8863,0;3.8091,3.2169,0;5.8229,2.554,0;6.2192,3.0937,0;4.9694,2.2834,0;2.7472,.8722,0;3.7472,.8692,0;4.1073,-1.1319,0;-.433,3.2604,0;

Duplicates CHEMBL112168

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112168.sdf

Formula	C₁₄H₁₇NO₃S
MW	279.35
InChIKey	WAWCXHCYRRUMGN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.4447
PSA	96.41
MR	75.2843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.66086
PM7_Total_Energy_ev	-3198.55611
PM7_Electronic_Energy_ev	-22726.86628
PM7_Dipole_Debye	3.45027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	282.75
PM7_COSMO_Volue_cubic_ang	337.02
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.7546943634596697
OPENEYE_Name	2-[cyclopentyl-(2-sulfanylbenzoyl)amino]acetic acid
SMILES	c1ccc(c(c1)C(=O)N(C2CCCC2)CC(=O)O)S
Canonical_SMILES	OC(=O)CN(C(=O)c1ccccc1S)C1CCCC1
InChI	1/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)
AuxInfo	1/1/N:9,10,1,2,11,12,3,4,14,13,5,6,8,7,15,17,18,16,19/E:(1,2)(5,6)(16,17)/F:9,10,1,2,11,12,3,4,14,13,5,6,8,7,15,18,17,16,19/E:(1,2)(5,6)/rA:36nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s11s12;s8;s7s13s14;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;3.2443,-.1293,0;4.7727,4.3588,0;5.7249,4.0481,0;4.1812,3.5508,0;5.7217,3.0436,0;4.7683,2.7412,0;3.2472,.8707,0;3.2502,1.8707,0;2.3886,3.3732,0;2.3768,-.6268,0;4.1088,-.6319,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.977,4.8152,0;4.3404,4.61,0;6.2221,3.9945,0;5.8298,4.5369,0;3.8106,3.8863,0;3.8091,3.2169,0;5.8229,2.554,0;6.2192,3.0937,0;4.9694,2.2834,0;2.7472,.8722,0;3.7472,.8692,0;4.1073,-1.1319,0;-.433,3.2604,0;
Duplicates	CHEMBL112168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112168.sdf