CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103279_s0 (3383)

Formula C₂₄H₃₁ClN₂O₃S

MW 463.03

InChIKey VQNSIQSDFNYRMN-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 -127.13988

PM7_Total_Energy_ev -5069.53295

PM7_Electronic_Energy_ev -47412.58598

PM7_Dipole_Debye 2.74662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 448.37

PM7_COSMO_Volue_cubic_ang 583.43

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.813422610383309

OPENEYE_Name (2~{S})-2-[(2-chloro-6-sulfanyl-phenyl)methyl]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1cc(c(c(c1)Cl)CC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)OC)CC(C)C)S

Canonical_SMILES CNC(=O)[C@@H](NC(=O)[C@H](Cc1c(S)cccc1Cl)CC(C)C)Cc1ccc(cc1)OC

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

InChI_3D 1S/C24H31ClN2O3S/c1-15(2)12-17(14-19-20(25)6-5-7-22(19)31)23(28)27-21(24(29)26-3)13-16-8-10-18(30-4)11-9-16/h5-11,15,17,21,31H,12-14H2,1-4H3,(H,26,29)(H,27,28)/t17-,21-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,7,6,2,3,4,5,21,19,20,24,8,22,10,9,12,23,11,13,14,31,25,26,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;;;;;;;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;5.3589,5.96,0;4.4958,7.4651,0;6.2309,6.46,0;5.3678,7.9652,0;;-.8675,1.5027,0;4.4958,6.4651,0;.8675,1.5027,0;6.2398,7.4652,0;.8675,.4975,0;0,2.0104,0;2.1051,3.3651,0;1.2427,4.5997,0;4.8349,2.625,0;5.205,3.9899,0;-.4894,4.6048,0;7.9718,7.46,0;2.9777,5.5946,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;2.1102,5.0971,0;4.3375,3.4925,0;.3781,5.1022,0;2.6076,4.2296,0;1.1051,3.368,0;1.2397,3.5997,0;7.1073,7.9626,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.3567,5.46,0;4.0632,7.7158,0;6.6624,6.2075,0;5.3678,8.4652,0;0,-.5,0;-1.3012,1.7514,0;4.4012,2.3763,0;5.2687,2.8737,0;5.0837,2.1912,0;5.4537,3.5562,0;4.9563,4.4237,0;5.6387,4.2386,0;-.7381,5.0385,0;-.2407,4.171,0;-.9231,4.3561,0;7.7206,7.0278,0;8.2231,7.8923,0;8.4041,7.2088,0;2.7289,6.0283,0;3.2264,5.1608,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;1.8614,5.5309,0;4.0888,3.9262,0;.3796,5.6022,0;3.1076,4.2282,0;2.1662,.2456,0;

Duplicates CHEMBL103279_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103279_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103279_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103279_s0.sdf

Formula	C₂₄H₃₁ClN₂O₃S
MW	463.03
InChIKey	VQNSIQSDFNYRMN-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	-127.13988
PM7_Total_Energy_ev	-5069.53295
PM7_Electronic_Energy_ev	-47412.58598
PM7_Dipole_Debye	2.74662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	448.37
PM7_COSMO_Volue_cubic_ang	583.43
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.813422610383309
OPENEYE_Name	(2~{S})-2-[(2-chloro-6-sulfanyl-phenyl)methyl]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1cc(c(c(c1)Cl)CC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)OC)CC(C)C)S
Canonical_SMILES	CNC(=O)[C@@H](NC(=O)[C@H](Cc1c(S)cccc1Cl)CC(C)C)Cc1ccc(cc1)OC
InChI	1/C24H31ClN2O3S/c1-15(2)12-17(14-19-20(25)6-5-7-22(19)31)23(28)27-21(24(29)26-3)13-16-8-10-18(30-4)11-9-16/h5-11,15,17,21,31H,12-14H2,1-4H3,(H,26,29)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H31ClN2O3S/c1-15(2)12-17(14-19-20(25)6-5-7-22(19)31)23(28)27-21(24(29)26-3)13-16-8-10-18(30-4)11-9-16/h5-11,15,17,21,31H,12-14H2,1-4H3,(H,26,29)(H,27,28)/t17-,21-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,7,6,2,3,4,5,21,19,20,24,8,22,10,9,12,23,11,13,14,31,25,26,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;;;;;;;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;5.3589,5.96,0;4.4958,7.4651,0;6.2309,6.46,0;5.3678,7.9652,0;;-.8675,1.5027,0;4.4958,6.4651,0;.8675,1.5027,0;6.2398,7.4652,0;.8675,.4975,0;0,2.0104,0;2.1051,3.3651,0;1.2427,4.5997,0;4.8349,2.625,0;5.205,3.9899,0;-.4894,4.6048,0;7.9718,7.46,0;2.9777,5.5946,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;2.1102,5.0971,0;4.3375,3.4925,0;.3781,5.1022,0;2.6076,4.2296,0;1.1051,3.368,0;1.2397,3.5997,0;7.1073,7.9626,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.3567,5.46,0;4.0632,7.7158,0;6.6624,6.2075,0;5.3678,8.4652,0;0,-.5,0;-1.3012,1.7514,0;4.4012,2.3763,0;5.2687,2.8737,0;5.0837,2.1912,0;5.4537,3.5562,0;4.9563,4.4237,0;5.6387,4.2386,0;-.7381,5.0385,0;-.2407,4.171,0;-.9231,4.3561,0;7.7206,7.0278,0;8.2231,7.8923,0;8.4041,7.2088,0;2.7289,6.0283,0;3.2264,5.1608,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;1.8614,5.5309,0;4.0888,3.9262,0;.3796,5.6022,0;3.1076,4.2282,0;2.1662,.2456,0;
Duplicates	CHEMBL103279_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103279_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103279_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103279_s0.sdf