CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101705 (1832)

Formula C₂₈H₃₁N₃O₄S

MW 505.63

InChIKey QJKGXEPSKNSPTA-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.81

logP 4.8112

PSA 132.83

MR 140.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.3444

PM7_Total_Energy_ev -5773.08099

PM7_Electronic_Energy_ev -54851.38287

PM7_Dipole_Debye 2.42525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 487.49

PM7_COSMO_Volue_cubic_ang 629.81

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.2224162812210917

OPENEYE_Name (2~{R})-~{N}-benzyl-2-[(2,2-diphenylacetyl)amino]-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-propanamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C(c2ccccc2)c3ccccc3

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1

InChI 1/C28H31N3O4S/c32-25(31-35)17-10-18-36-20-24(27(33)29-19-21-11-4-1-5-12-21)30-28(34)26(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,26,35H,10,17-20H2,(H,29,33)(H,30,34)(H,31,32)/f/h29-31H

InChI_3D 1S/C28H31N3O4S/c32-25(31-35)17-10-18-36-20-24(27(33)29-19-21-11-4-1-5-12-21)30-28(34)26(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,26,35H,10,17-20H2,(H,29,33)(H,30,34)(H,31,32)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,24,10,11,12,13,14,15,23,25,22,26,16,17,18,28,19,27,21,20,29,30,31,32,34,33,35,36/E:(2,3)(4,5)(6,7,8,9)(11,12)(13,14,15,16)(22,23)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s16;s19;s23;s24;;s17s18s20;s21s26;s21s22;s20s28;s19;d19;d20;d21;s31;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s35;/rC:;-7.5867,1.6302,0;-6.2103,6.767,0;-.8675,.4975,0;.8675,.4975,0;-6.7221,1.1277,0;-7.5896,2.6302,0;-6.7129,5.9024,0;-5.2103,6.7699,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8516,1.6303,0;-6.7191,3.1328,0;-6.2103,5.0319,0;-4.7077,5.8994,0;0,2.0104,0;-5.8457,2.6354,0;-5.2051,5.0259,0;-4.7321,9.2066,0;-3.4641,4.0104,0;-.866,4.5104,0;0,3.0104,0;-4.2321,8.3405,0;-3.7321,7.4745,0;-3.2321,6.6085,0;-2.2321,4.8764,0;-4.3301,3.5104,0;-1.7321,4.0104,0;0,4.0104,0;-2.5981,3.5104,0;-4.2321,10.0726,0;-5.7321,9.2066,0;-3.4641,5.0104,0;-.866,5.5104,0;-4.7321,10.9386,0;-2.7321,5.7425,0;0,-.5,0;-8.0197,1.3802,0;-6.4603,7.2,0;-1.3001,.2469,0;1.3001,.2469,0;-6.7229,.6277,0;-8.023,2.8796,0;-7.2129,5.9031,0;-4.9609,7.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4193,1.379,0;-6.7206,3.6328,0;-6.4615,4.5996,0;-4.2077,5.9009,0;-.5,3.0104,0;.5,3.0104,0;-4.6651,8.0905,0;-3.799,8.5905,0;-4.1651,7.2245,0;-3.299,7.7245,0;-3.6651,6.3585,0;-2.799,6.8585,0;-1.799,5.1264,0;-2.6651,4.6264,0;-4.0801,3.0774,0;-1.4821,3.5774,0;.433,4.2604,0;-2.5981,3.0104,0;-3.7321,10.0726,0;-4.4821,11.3716,0;

Duplicates CHEMBL101705

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101705.sdf

Formula	C₂₈H₃₁N₃O₄S
MW	505.63
InChIKey	QJKGXEPSKNSPTA-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.81
logP	4.8112
PSA	132.83
MR	140.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.3444
PM7_Total_Energy_ev	-5773.08099
PM7_Electronic_Energy_ev	-54851.38287
PM7_Dipole_Debye	2.42525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	487.49
PM7_COSMO_Volue_cubic_ang	629.81
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.2224162812210917
OPENEYE_Name	(2~{R})-~{N}-benzyl-2-[(2,2-diphenylacetyl)amino]-3-[4-(hydroxyamino)-4-oxo-butyl]sulfanyl-propanamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C(c2ccccc2)c3ccccc3
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChI	1/C28H31N3O4S/c32-25(31-35)17-10-18-36-20-24(27(33)29-19-21-11-4-1-5-12-21)30-28(34)26(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,26,35H,10,17-20H2,(H,29,33)(H,30,34)(H,31,32)/f/h29-31H
InChI_3D	1S/C28H31N3O4S/c32-25(31-35)17-10-18-36-20-24(27(33)29-19-21-11-4-1-5-12-21)30-28(34)26(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24,26,35H,10,17-20H2,(H,29,33)(H,30,34)(H,31,32)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,24,10,11,12,13,14,15,23,25,22,26,16,17,18,28,19,27,21,20,29,30,31,32,34,33,35,36/E:(2,3)(4,5)(6,7,8,9)(11,12)(13,14,15,16)(22,23)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s16;s19;s23;s24;;s17s18s20;s21s26;s21s22;s20s28;s19;d19;d20;d21;s31;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s35;/rC:;-7.5867,1.6302,0;-6.2103,6.767,0;-.8675,.4975,0;.8675,.4975,0;-6.7221,1.1277,0;-7.5896,2.6302,0;-6.7129,5.9024,0;-5.2103,6.7699,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8516,1.6303,0;-6.7191,3.1328,0;-6.2103,5.0319,0;-4.7077,5.8994,0;0,2.0104,0;-5.8457,2.6354,0;-5.2051,5.0259,0;-4.7321,9.2066,0;-3.4641,4.0104,0;-.866,4.5104,0;0,3.0104,0;-4.2321,8.3405,0;-3.7321,7.4745,0;-3.2321,6.6085,0;-2.2321,4.8764,0;-4.3301,3.5104,0;-1.7321,4.0104,0;0,4.0104,0;-2.5981,3.5104,0;-4.2321,10.0726,0;-5.7321,9.2066,0;-3.4641,5.0104,0;-.866,5.5104,0;-4.7321,10.9386,0;-2.7321,5.7425,0;0,-.5,0;-8.0197,1.3802,0;-6.4603,7.2,0;-1.3001,.2469,0;1.3001,.2469,0;-6.7229,.6277,0;-8.023,2.8796,0;-7.2129,5.9031,0;-4.9609,7.2033,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4193,1.379,0;-6.7206,3.6328,0;-6.4615,4.5996,0;-4.2077,5.9009,0;-.5,3.0104,0;.5,3.0104,0;-4.6651,8.0905,0;-3.799,8.5905,0;-4.1651,7.2245,0;-3.299,7.7245,0;-3.6651,6.3585,0;-2.799,6.8585,0;-1.799,5.1264,0;-2.6651,4.6264,0;-4.0801,3.0774,0;-1.4821,3.5774,0;.433,4.2604,0;-2.5981,3.0104,0;-3.7321,10.0726,0;-4.4821,11.3716,0;
Duplicates	CHEMBL101705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101705.sdf