CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191711_p0 (2534041)

Formula C₂₃H₃₀N₂O₃S₂

MW 446.62

InChIKey MRGFQGKYDDVZDL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.8182

PSA 156.52

MR 128.295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.58303

PM7_Total_Energy_ev -4841.92497

PM7_Electronic_Energy_ev -42797.17616

PM7_Dipole_Debye 0.69123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 459.38

PM7_COSMO_Volue_cubic_ang 557.43

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.4772561751039373

OPENEYE_Name (2~{S})-4-[5-[[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]methyl]-2-phenyl-phenyl]-2-(2-methylsulfanylethyl)-4-oxo-butanoic acid

SMILES c1ccc(cc1)c2ccc(cc2C(=O)CC(C(=O)O)CCSC)CNCC(CS)N

Canonical_SMILES CSCC[C@@H](C(=O)O)CC(=O)c1cc(CNC[C@H](CS)N)ccc1c1ccccc1

InChI 1/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/t18-,19-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,18,20,8,17,16,19,21,12,9,22,23,10,11,13,14,24,25,26,27,28,29,30/E:(3,4)(5,6)(27,28)/F:15,1,2,3,4,5,7,6,18,20,8,17,16,19,21,12,9,22,23,10,11,13,14,24,25,26,28,27,29,30/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s11;;;s12;s13;;;s18;;s14s17s18;s19s21;s23;s16s19;d13;d14;s14;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;-.8675,3.5079,0;0,5.0208,0;-2.3818,2.6307,0;-4.614,2.7614,0;-7.5823,5.6232,0;0,6.0208,0;-3.2485,3.1294,0;-4.982,4.1269,0;.866,7.5208,0;-5.8488,4.6257,0;2.5981,8.5208,0;-4.1153,3.6282,0;1.732,8.0208,0;2.232,7.1548,0;0,7.0208,0;-2.3803,1.6307,0;-4.1128,1.8961,0;-5.614,2.76,0;3.4641,9.0208,0;-6.7155,5.1244,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-7.3329,6.0565,0;-7.8316,5.1898,0;-8.0156,5.8725,0;.5,6.0208,0;-.5,6.0208,0;-2.9992,3.5628,0;-3.4979,2.6961,0;-5.2314,3.6936,0;-4.7327,4.5603,0;.616,7.9538,0;1.116,7.0878,0;-5.5994,5.059,0;-6.0981,4.1923,0;2.8481,8.0878,0;2.3481,8.9538,0;-3.8659,4.0616,0;1.482,8.4538,0;1.982,6.7218,0;2.732,7.1548,0;-.433,7.2708,0;-5.8634,2.3266,0;3.8971,8.7708,0;

Duplicates CHEMBL5191711_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p0.sdf

Formula	C₂₃H₃₀N₂O₃S₂
MW	446.62
InChIKey	MRGFQGKYDDVZDL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.8182
PSA	156.52
MR	128.295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.58303
PM7_Total_Energy_ev	-4841.92497
PM7_Electronic_Energy_ev	-42797.17616
PM7_Dipole_Debye	0.69123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	459.38
PM7_COSMO_Volue_cubic_ang	557.43
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.4772561751039373
OPENEYE_Name	(2~{S})-4-[5-[[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]methyl]-2-phenyl-phenyl]-2-(2-methylsulfanylethyl)-4-oxo-butanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2C(=O)CC(C(=O)O)CCSC)CNCC(CS)N
Canonical_SMILES	CSCC[C@@H](C(=O)O)CC(=O)c1cc(CNC[C@H](CS)N)ccc1c1ccccc1
InChI	1/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H30N2O3S2/c1-30-10-9-18(23(27)28)12-22(26)21-11-16(13-25-14-19(24)15-29)7-8-20(21)17-5-3-2-4-6-17/h2-8,11,18-19,25,29H,9-10,12-15,24H2,1H3,(H,27,28)/t18-,19-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,18,20,8,17,16,19,21,12,9,22,23,10,11,13,14,24,25,26,27,28,29,30/E:(3,4)(5,6)(27,28)/F:15,1,2,3,4,5,7,6,18,20,8,17,16,19,21,12,9,22,23,10,11,13,14,24,25,26,28,27,29,30/E:(3,4)(5,6)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s11;;;s12;s13;;;s18;;s14s17s18;s19s21;s23;s16s19;d13;d14;s14;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;-.8675,3.5079,0;0,5.0208,0;-2.3818,2.6307,0;-4.614,2.7614,0;-7.5823,5.6232,0;0,6.0208,0;-3.2485,3.1294,0;-4.982,4.1269,0;.866,7.5208,0;-5.8488,4.6257,0;2.5981,8.5208,0;-4.1153,3.6282,0;1.732,8.0208,0;2.232,7.1548,0;0,7.0208,0;-2.3803,1.6307,0;-4.1128,1.8961,0;-5.614,2.76,0;3.4641,9.0208,0;-6.7155,5.1244,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-7.3329,6.0565,0;-7.8316,5.1898,0;-8.0156,5.8725,0;.5,6.0208,0;-.5,6.0208,0;-2.9992,3.5628,0;-3.4979,2.6961,0;-5.2314,3.6936,0;-4.7327,4.5603,0;.616,7.9538,0;1.116,7.0878,0;-5.5994,5.059,0;-6.0981,4.1923,0;2.8481,8.0878,0;2.3481,8.9538,0;-3.8659,4.0616,0;1.482,8.4538,0;1.982,6.7218,0;2.732,7.1548,0;-.433,7.2708,0;-5.8634,2.3266,0;3.8971,8.7708,0;
Duplicates	CHEMBL5191711_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191711_p0.sdf