CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193822_s0 (2536373)

Formula C₂₄H₂₂ClNO₄S

MW 455.96

InChIKey KYYZOTUVRQFMLA-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 6.0107

PSA 100.93

MR 124.215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.52575

PM7_Total_Energy_ev -5056.00509

PM7_Electronic_Energy_ev -44046.29635

PM7_Dipole_Debye 1.44014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 414.6

PM7_COSMO_Volue_cubic_ang 541.4

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.7420200329308453

OPENEYE_Name (2~{S})-2-(benzyloxycarbonylamino)-3-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]propanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)O)CSCc2ccc(cc2)c3ccc(cc3)Cl

Canonical_SMILES O=C(N[C@@H](C(=O)O)CSCc1ccc(cc1)c1ccc(cc1)Cl)OCc1ccccc1

InChI 1/C24H22ClNO4S/c25-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-31-16-22(23(27)28)26-24(29)30-14-17-4-2-1-3-5-17/h1-13,22H,14-16H2,(H,26,29)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H22ClNO4S/c25-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-31-16-22(23(27)28)26-24(29)30-14-17-4-2-1-3-5-17/h1-13,22H,14-16H2,(H,26,29)(H,27,28)/t22-/m1/s1

AuxInfo 1/1/N:1,2,3,8,9,10,11,4,5,6,7,12,13,21,22,23,16,17,14,15,18,24,19,20,31,25,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/F:1,2,3,8,9,10,11,4,5,6,7,12,13,21,22,23,16,17,14,15,18,24,19,20,31,25,28,26,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;d8s9;s10d11;s12d13;;;s16;s17;;s19s23;s20s24;d19;d20;s19;s20s21;s22s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0726,9.5181,0;-6.9401,8.0156,0;-8.6678,9.0131,0;-7.8003,10.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2021,9.0155,0;-6.0696,7.513,0;-9.5384,9.5157,0;-8.6709,11.0182,0;-6.9372,9.0156,0;-7.8032,9.5156,0;0,2.0104,0;-5.1962,8.0104,0;-9.5443,10.5208,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-4.3301,7.5104,0;-2.5981,6.5104,0;-1.7321,6.0104,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-1.7321,7.7425,0;0,4.0104,0;-3.4641,7.0104,0;-10.4103,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,10.0181,0;-7.3735,7.7662,0;-8.6671,8.5131,0;-7.367,10.765,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7698,9.2668,0;-6.0711,7.013,0;-9.9706,9.2644,0;-8.6694,11.5182,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,7.9434,0;-4.5801,7.0774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-1.9821,5.5774,0;-.433,5.7604,0;-1.4821,8.1755,0;

Duplicates CHEMBL5193822_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193822_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193822_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193822_s0.sdf

Formula	C₂₄H₂₂ClNO₄S
MW	455.96
InChIKey	KYYZOTUVRQFMLA-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	6.0107
PSA	100.93
MR	124.215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.52575
PM7_Total_Energy_ev	-5056.00509
PM7_Electronic_Energy_ev	-44046.29635
PM7_Dipole_Debye	1.44014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	414.6
PM7_COSMO_Volue_cubic_ang	541.4
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.7420200329308453
OPENEYE_Name	(2~{S})-2-(benzyloxycarbonylamino)-3-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]propanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)O)CSCc2ccc(cc2)c3ccc(cc3)Cl
Canonical_SMILES	O=C(N[C@@H](C(=O)O)CSCc1ccc(cc1)c1ccc(cc1)Cl)OCc1ccccc1
InChI	1/C24H22ClNO4S/c25-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-31-16-22(23(27)28)26-24(29)30-14-17-4-2-1-3-5-17/h1-13,22H,14-16H2,(H,26,29)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H22ClNO4S/c25-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-31-16-22(23(27)28)26-24(29)30-14-17-4-2-1-3-5-17/h1-13,22H,14-16H2,(H,26,29)(H,27,28)/t22-/m1/s1
AuxInfo	1/1/N:1,2,3,8,9,10,11,4,5,6,7,12,13,21,22,23,16,17,14,15,18,24,19,20,31,25,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/F:1,2,3,8,9,10,11,4,5,6,7,12,13,21,22,23,16,17,14,15,18,24,19,20,31,25,28,26,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;d8s9;s10d11;s12d13;;;s16;s17;;s19s23;s20s24;d19;d20;s19;s20s21;s22s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0726,9.5181,0;-6.9401,8.0156,0;-8.6678,9.0131,0;-7.8003,10.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2021,9.0155,0;-6.0696,7.513,0;-9.5384,9.5157,0;-8.6709,11.0182,0;-6.9372,9.0156,0;-7.8032,9.5156,0;0,2.0104,0;-5.1962,8.0104,0;-9.5443,10.5208,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-4.3301,7.5104,0;-2.5981,6.5104,0;-1.7321,6.0104,0;-.866,5.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-1.7321,7.7425,0;0,4.0104,0;-3.4641,7.0104,0;-10.4103,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,10.0181,0;-7.3735,7.7662,0;-8.6671,8.5131,0;-7.367,10.765,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7698,9.2668,0;-6.0711,7.013,0;-9.9706,9.2644,0;-8.6694,11.5182,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,7.9434,0;-4.5801,7.0774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-1.9821,5.5774,0;-.433,5.7604,0;-1.4821,8.1755,0;
Duplicates	CHEMBL5193822_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193822_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193822_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193822_s0.sdf