CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103755_s0 (3866)

Formula C₂₄H₃₁ClN₂O₃S

MW 463.03

InChIKey JWHOTDHEVWUYEL-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.0974

PSA 106.23

MR 128.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.99079

PM7_Total_Energy_ev -5069.49839

PM7_Electronic_Energy_ev -47965.56911

PM7_Dipole_Debye 5.57053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 437.02

PM7_COSMO_Volue_cubic_ang 583.42

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.898656439485811

OPENEYE_Name (2~{R})-2-[(4-chloro-2-sulfanyl-phenyl)methyl]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1cc(ccc1CC(C(=O)NC)NC(=O)C(Cc2ccc(cc2S)Cl)CC(C)C)OC

Canonical_SMILES CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](Cc1ccc(cc1S)Cl)CC(C)C

InChI 1/C24H31ClN2O3S/c1-15(2)11-18(13-17-7-8-19(25)14-22(17)31)23(28)27-21(24(29)26-3)12-16-5-9-20(30-4)10-6-16/h5-10,14-15,18,21,31H,11-13H2,1-4H3,(H,26,29)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H31ClN2O3S/c1-15(2)11-18(13-17-7-8-19(25)14-22(17)31)23(28)27-21(24(29)26-3)12-16-5-9-20(30-4)10-6-16/h5-10,14-15,18,21,31H,11-13H2,1-4H3,(H,26,29)(H,27,28)/t18-,21+/m1/s1

AuxInfo 1/1/N:15,16,17,18,1,2,3,6,4,5,21,19,20,7,24,8,9,22,12,10,23,11,13,14,31,25,26,27,28,29,30/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;s6d7;;;;;;;s8;s9;;s13s20s21;s14s19;s15s16s21;s14s17;s13s23;d13;d14;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-8.0027,0;.0015,-8.0027,0;;-.866,-6.5,0;0,2.0104,0;.0015,-6.9975,0;-.866,-8.5104,0;-.866,-3.5,0;1,-2,0;-2.866,-5.5,0;-3.866,-4.5,0;2.5,-2.866,0;-.866,3.5104,0;0,-1,0;-.866,-5.5,0;-1.866,-4.5,0;-.866,-4.5,0;0,-2,0;-2.866,-4.5,0;1.5,-2.866,0;0,-3,0;-1.7321,-3,0;1.5,-1.134,0;0,3.0104,0;.8668,-6.4962,0;-.866,-9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-8.2514,0;.4352,-8.2514,0;-3.366,-5.5,0;-2.366,-5.5,0;-2.866,-6,0;-3.866,-4,0;-4.366,-4.5,0;-3.866,-5,0;2.5,-3.366,0;2.5,-2.366,0;3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;-.366,-5.5,0;-1.366,-5.5,0;-1.866,-4,0;-1.866,-5,0;-.366,-4.5,0;-.5,-2,0;-2.866,-4,0;1.25,-3.299,0;.433,-3.25,0;1.3001,-6.7456,0;

Duplicates CHEMBL103755_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103755_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103755_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103755_s0.sdf

Formula	C₂₄H₃₁ClN₂O₃S
MW	463.03
InChIKey	JWHOTDHEVWUYEL-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.0974
PSA	106.23
MR	128.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.99079
PM7_Total_Energy_ev	-5069.49839
PM7_Electronic_Energy_ev	-47965.56911
PM7_Dipole_Debye	5.57053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	437.02
PM7_COSMO_Volue_cubic_ang	583.42
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.898656439485811
OPENEYE_Name	(2~{R})-2-[(4-chloro-2-sulfanyl-phenyl)methyl]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1cc(ccc1CC(C(=O)NC)NC(=O)C(Cc2ccc(cc2S)Cl)CC(C)C)OC
Canonical_SMILES	CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](Cc1ccc(cc1S)Cl)CC(C)C
InChI	1/C24H31ClN2O3S/c1-15(2)11-18(13-17-7-8-19(25)14-22(17)31)23(28)27-21(24(29)26-3)12-16-5-9-20(30-4)10-6-16/h5-10,14-15,18,21,31H,11-13H2,1-4H3,(H,26,29)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H31ClN2O3S/c1-15(2)11-18(13-17-7-8-19(25)14-22(17)31)23(28)27-21(24(29)26-3)12-16-5-9-20(30-4)10-6-16/h5-10,14-15,18,21,31H,11-13H2,1-4H3,(H,26,29)(H,27,28)/t18-,21+/m1/s1
AuxInfo	1/1/N:15,16,17,18,1,2,3,6,4,5,21,19,20,7,24,8,9,22,12,10,23,11,13,14,31,25,26,27,28,29,30/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s7d9;s6d7;;;;;;;s8;s9;;s13s20s21;s14s19;s15s16s21;s14s17;s13s23;d13;d14;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7335,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-8.0027,0;.0015,-8.0027,0;;-.866,-6.5,0;0,2.0104,0;.0015,-6.9975,0;-.866,-8.5104,0;-.866,-3.5,0;1,-2,0;-2.866,-5.5,0;-3.866,-4.5,0;2.5,-2.866,0;-.866,3.5104,0;0,-1,0;-.866,-5.5,0;-1.866,-4.5,0;-.866,-4.5,0;0,-2,0;-2.866,-4.5,0;1.5,-2.866,0;0,-3,0;-1.7321,-3,0;1.5,-1.134,0;0,3.0104,0;.8668,-6.4962,0;-.866,-9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,-8.2514,0;.4352,-8.2514,0;-3.366,-5.5,0;-2.366,-5.5,0;-2.866,-6,0;-3.866,-4,0;-4.366,-4.5,0;-3.866,-5,0;2.5,-3.366,0;2.5,-2.366,0;3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;-.366,-5.5,0;-1.366,-5.5,0;-1.866,-4,0;-1.866,-5,0;-.366,-4.5,0;-.5,-2,0;-2.866,-4,0;1.25,-3.299,0;.433,-3.25,0;1.3001,-6.7456,0;
Duplicates	CHEMBL103755_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103755_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103755_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103755_s0.sdf