CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196394_s0 (2539184)

Formula C₂₅H₂₃NO₅S

MW 449.52

InChIKey DFIHXRYJEREANA-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.9213

PSA 118

MR 123.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.46427

PM7_Total_Energy_ev -5220.3513

PM7_Electronic_Energy_ev -45468.40011

PM7_Dipole_Debye 3.9587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 420.22

PM7_COSMO_Volue_cubic_ang 548.83

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.899283046683047

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

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)CSCC(C(=O)O)NC(=O)OCc3ccccc3

Canonical_SMILES O=C(N[C@@H](C(=O)O)CSCc1ccc(cc1)C(=O)c1ccccc1)OCc1ccccc1

InChI 1/C25H23NO5S/c27-23(20-9-5-2-6-10-20)21-13-11-19(12-14-21)16-32-17-22(24(28)29)26-25(30)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,26,30)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H23NO5S/c27-23(20-9-5-2-6-10-20)21-13-11-19(12-14-21)16-32-17-22(24(28)29)26-25(30)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,26,30)(H,28,29)/t22-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,11,12,7,8,13,14,9,10,22,23,24,17,18,15,16,25,19,20,21,26,27,28,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/F:2,1,5,6,3,4,11,12,7,8,13,14,9,10,22,23,24,17,18,15,16,25,19,20,21,26,27,30,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;d11s12;s13d14;s15s16;;;s17;s18;;s20s24;s21s25;d19;d20;d21;s20;s21s22;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:;-7.8032,13.276,0;-.8675,.4975,0;.8675,.4975,0;-6.9357,12.7785,0;-8.6707,12.7785,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-6.9357,11.7733,0;-8.6707,11.7733,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-7.8032,11.2656,0;-2.6071,5.2656,0;0,3.7604,0;-6.5712,6.3996,0;-6.9372,8.7656,0;-7.8032,10.2656,0;-3.4731,5.7656,0;-5.2052,6.7656,0;-6.0712,7.2656,0;-6.9372,7.7656,0;.866,4.2604,0;-7.5712,6.3996,0;-6.0712,9.2656,0;-6.0712,5.5335,0;-7.8032,9.2656,0;-4.3391,6.2656,0;0,-.5,0;-7.8032,13.776,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5031,13.0291,0;-9.1034,13.0291,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-6.502,11.5246,0;-9.1045,11.5246,0;-3.0334,4.0092,0;-1.7322,6.263,0;-7.3032,10.2656,0;-8.3032,10.2656,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.8212,7.6986,0;-7.3702,7.5156,0;-6.3212,5.1005,0;

Duplicates CHEMBL5196394_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196394_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196394_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196394_s0.sdf

Formula	C₂₅H₂₃NO₅S
MW	449.52
InChIKey	DFIHXRYJEREANA-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.9213
PSA	118
MR	123.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.46427
PM7_Total_Energy_ev	-5220.3513
PM7_Electronic_Energy_ev	-45468.40011
PM7_Dipole_Debye	3.9587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	420.22
PM7_COSMO_Volue_cubic_ang	548.83
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.899283046683047
OPENEYE_Name	(2~{S})-3-[(4-benzoylphenyl)methylsulfanyl]-2-(benzyloxycarbonylamino)propanoic acid
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)CSCC(C(=O)O)NC(=O)OCc3ccccc3
Canonical_SMILES	O=C(N[C@@H](C(=O)O)CSCc1ccc(cc1)C(=O)c1ccccc1)OCc1ccccc1
InChI	1/C25H23NO5S/c27-23(20-9-5-2-6-10-20)21-13-11-19(12-14-21)16-32-17-22(24(28)29)26-25(30)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,26,30)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H23NO5S/c27-23(20-9-5-2-6-10-20)21-13-11-19(12-14-21)16-32-17-22(24(28)29)26-25(30)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,26,30)(H,28,29)/t22-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,11,12,7,8,13,14,9,10,22,23,24,17,18,15,16,25,19,20,21,26,27,28,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/F:2,1,5,6,3,4,11,12,7,8,13,14,9,10,22,23,24,17,18,15,16,25,19,20,21,26,27,30,28,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;d11s12;s13d14;s15s16;;;s17;s18;;s20s24;s21s25;d19;d20;d21;s20;s21s22;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:;-7.8032,13.276,0;-.8675,.4975,0;.8675,.4975,0;-6.9357,12.7785,0;-8.6707,12.7785,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-6.9357,11.7733,0;-8.6707,11.7733,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-7.8032,11.2656,0;-2.6071,5.2656,0;0,3.7604,0;-6.5712,6.3996,0;-6.9372,8.7656,0;-7.8032,10.2656,0;-3.4731,5.7656,0;-5.2052,6.7656,0;-6.0712,7.2656,0;-6.9372,7.7656,0;.866,4.2604,0;-7.5712,6.3996,0;-6.0712,9.2656,0;-6.0712,5.5335,0;-7.8032,9.2656,0;-4.3391,6.2656,0;0,-.5,0;-7.8032,13.776,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5031,13.0291,0;-9.1034,13.0291,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-6.502,11.5246,0;-9.1045,11.5246,0;-3.0334,4.0092,0;-1.7322,6.263,0;-7.3032,10.2656,0;-8.3032,10.2656,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.8212,7.6986,0;-7.3702,7.5156,0;-6.3212,5.1005,0;
Duplicates	CHEMBL5196394_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196394_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196394_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196394_s0.sdf