CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111976 (13093)

Formula C₁₉H₂₅NO₄S

MW 363.47

InChIKey BGDRAIJPQRHWCS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.918

PSA 99.98

MR 99.3403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.79729

PM7_Total_Energy_ev -4216.37389

PM7_Electronic_Energy_ev -35337.02854

PM7_Dipole_Debye 4.18909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 352.96

PM7_COSMO_Volue_cubic_ang 448.98

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.954538956397427

OPENEYE_Name 2-[(2-acetylsulfanyl-3-isopropyl-benzoyl)-cyclopentyl-amino]acetic acid

SMILES c1cc(c(c(c1)C(C)C)SC(=O)C)C(=O)N(C2CCCC2)CC(=O)O

Canonical_SMILES OC(=O)CN(C(=O)c1cccc(c1SC(=O)C)C(C)C)C1CCCC1

InChI 1/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19(24)20(11-17(22)23)14-7-4-5-8-14/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19(24)20(11-17(22)23)14-7-4-5-8-14/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:16,17,15,10,11,1,12,13,3,2,18,19,9,14,5,4,8,6,7,20,23,22,24,21,25/E:(1,2)(4,5)(7,8)(22,23)/F:16,17,15,10,11,1,12,13,3,2,18,19,9,14,5,4,8,6,7,20,23,24,22,21,25/E:(1,2)(4,5)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s10;s10;s11;s12s13;s9;;;s8;s5s16s17;s7s14s18;d7;d8;d9;s8;s6s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;/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;-.866,4.2604,0;-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;-.866,5.2604,0;1.2376,2.8676,0;2.6025,2.4976,0;-3.2472,.8707,0;1.735,2.0001,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-2.3768,-.6268,0;-1.7321,3.7604,0;-4.1088,-.6319,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.7472,.8722,0;-3.7472,.8692,0;1.9837,1.5664,0;-4.1073,-1.1319,0;

Duplicates CHEMBL111976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111976.sdf

Formula	C₁₉H₂₅NO₄S
MW	363.47
InChIKey	BGDRAIJPQRHWCS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.918
PSA	99.98
MR	99.3403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.79729
PM7_Total_Energy_ev	-4216.37389
PM7_Electronic_Energy_ev	-35337.02854
PM7_Dipole_Debye	4.18909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	352.96
PM7_COSMO_Volue_cubic_ang	448.98
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.954538956397427
OPENEYE_Name	2-[(2-acetylsulfanyl-3-isopropyl-benzoyl)-cyclopentyl-amino]acetic acid
SMILES	c1cc(c(c(c1)C(C)C)SC(=O)C)C(=O)N(C2CCCC2)CC(=O)O
Canonical_SMILES	OC(=O)CN(C(=O)c1cccc(c1SC(=O)C)C(C)C)C1CCCC1
InChI	1/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19(24)20(11-17(22)23)14-7-4-5-8-14/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19(24)20(11-17(22)23)14-7-4-5-8-14/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:16,17,15,10,11,1,12,13,3,2,18,19,9,14,5,4,8,6,7,20,23,22,24,21,25/E:(1,2)(4,5)(7,8)(22,23)/F:16,17,15,10,11,1,12,13,3,2,18,19,9,14,5,4,8,6,7,20,23,24,22,21,25/E:(1,2)(4,5)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s10;s10;s11;s12s13;s9;;;s8;s5s16s17;s7s14s18;d7;d8;d9;s8;s6s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;/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;-.866,4.2604,0;-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;-.866,5.2604,0;1.2376,2.8676,0;2.6025,2.4976,0;-3.2472,.8707,0;1.735,2.0001,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-2.3768,-.6268,0;-1.7321,3.7604,0;-4.1088,-.6319,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.7472,.8722,0;-3.7472,.8692,0;1.9837,1.5664,0;-4.1073,-1.1319,0;
Duplicates	CHEMBL111976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111976.sdf