CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102305 (2454)

Formula C₂₄H₃₂N₂O₃S

MW 428.59

InChIKey DKYCKWKKKJFMCV-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

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 4.27

logP 4.444

PSA 106.23

MR 123.712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.58043

PM7_Total_Energy_ev -4815.9806

PM7_Electronic_Energy_ev -45645.88594

PM7_Dipole_Debye 4.81918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 426.17

PM7_COSMO_Volue_cubic_ang 562.34

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.579435402076793

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

SMILES c1ccc(c(c1)CC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)OC)CC(C)C)S

Canonical_SMILES CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1S)CC(C)C)Cc1ccc(cc1)OC

InChI 1/C24H32N2O3S/c1-16(2)13-19(15-18-7-5-6-8-22(18)30)23(27)26-21(24(28)25-3)14-17-9-11-20(29-4)12-10-17/h5-12,16,19,21,30H,13-15H2,1-4H3,(H,25,28)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H32N2O3S/c1-16(2)13-19(15-18-7-5-6-8-22(18)30)23(27)26-21(24(28)25-3)14-17-9-11-20(29-4)12-10-17/h5-12,16,19,21,30H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t19-,21-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,3,8,4,5,6,7,21,19,20,24,9,10,22,11,23,12,13,14,25,26,27,28,29,30/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;;;;;s9;s10;;s13s20s21;s14s19;s15s16s21;s14s17;s13s23;d13;d14;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;6.983,3.1276,0;7.8461,1.6225,0;7.855,3.6277,0;8.7181,2.1226,0;-.8675,1.5027,0;6.983,2.1276,0;.8675,1.5027,0;8.727,3.1277,0;0,2.0104,0;3.0999,1.6301,0;3.7299,.2622,0;3.84,4.36,0;5.205,3.9899,0;4.5915,-1.2404,0;9.5975,4.6251,0;5.4649,1.2571,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;4.5974,.7596,0;4.3375,3.4925,0;3.7269,-.7378,0;4.0999,1.6271,0;2.5974,.7655,0;2.8653,.7648,0;9.5945,3.6251,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.5504,3.3783,0;7.8439,1.1225,0;7.855,4.1277,0;9.1496,1.87,0;-1.3012,1.7514,0;3.4063,4.1112,0;4.2738,4.6087,0;3.5913,4.7937,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;4.3402,-1.6726,0;4.8427,-.8081,0;5.0237,-1.4916,0;9.0975,4.6266,0;10.0975,4.6236,0;9.5989,5.1251,0;5.7136,.8233,0;5.2162,1.6908,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;4.8461,.3259,0;4.5862,3.0587,0;3.2932,-.9865,0;4.3512,2.0594,0;-.433,3.2604,0;

Duplicates CHEMBL102305;CHEMBL432778

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102305.sdf

Formula	C₂₄H₃₂N₂O₃S
MW	428.59
InChIKey	DKYCKWKKKJFMCV-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
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	4.27
logP	4.444
PSA	106.23
MR	123.712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.58043
PM7_Total_Energy_ev	-4815.9806
PM7_Electronic_Energy_ev	-45645.88594
PM7_Dipole_Debye	4.81918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	426.17
PM7_COSMO_Volue_cubic_ang	562.34
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.579435402076793
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-2-[(2-sulfanylphenyl)methyl]pentanamide
SMILES	c1ccc(c(c1)CC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)OC)CC(C)C)S
Canonical_SMILES	CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1S)CC(C)C)Cc1ccc(cc1)OC
InChI	1/C24H32N2O3S/c1-16(2)13-19(15-18-7-5-6-8-22(18)30)23(27)26-21(24(28)25-3)14-17-9-11-20(29-4)12-10-17/h5-12,16,19,21,30H,13-15H2,1-4H3,(H,25,28)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H32N2O3S/c1-16(2)13-19(15-18-7-5-6-8-22(18)30)23(27)26-21(24(28)25-3)14-17-9-11-20(29-4)12-10-17/h5-12,16,19,21,30H,13-15H2,1-4H3,(H,25,28)(H,26,27)/t19-,21-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,3,8,4,5,6,7,21,19,20,24,9,10,22,11,23,12,13,14,25,26,27,28,29,30/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;;;;;s9;s10;;s13s20s21;s14s19;s15s16s21;s14s17;s13s23;d13;d14;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;6.983,3.1276,0;7.8461,1.6225,0;7.855,3.6277,0;8.7181,2.1226,0;-.8675,1.5027,0;6.983,2.1276,0;.8675,1.5027,0;8.727,3.1277,0;0,2.0104,0;3.0999,1.6301,0;3.7299,.2622,0;3.84,4.36,0;5.205,3.9899,0;4.5915,-1.2404,0;9.5975,4.6251,0;5.4649,1.2571,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;4.5974,.7596,0;4.3375,3.4925,0;3.7269,-.7378,0;4.0999,1.6271,0;2.5974,.7655,0;2.8653,.7648,0;9.5945,3.6251,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.5504,3.3783,0;7.8439,1.1225,0;7.855,4.1277,0;9.1496,1.87,0;-1.3012,1.7514,0;3.4063,4.1112,0;4.2738,4.6087,0;3.5913,4.7937,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;4.3402,-1.6726,0;4.8427,-.8081,0;5.0237,-1.4916,0;9.0975,4.6266,0;10.0975,4.6236,0;9.5989,5.1251,0;5.7136,.8233,0;5.2162,1.6908,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;4.8461,.3259,0;4.5862,3.0587,0;3.2932,-.9865,0;4.3512,2.0594,0;-.433,3.2604,0;
Duplicates	CHEMBL102305;CHEMBL432778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102305.sdf