CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100581 (607)

Formula C₂₈H₂₉N₃O₅S

MW 519.61

InChIKey XEAAOQOTBQYQCM-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 4.5239

PSA 149.9

MR 141.773

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.50333

PM7_Total_Energy_ev -6041.17733

PM7_Electronic_Energy_ev -58403.99768

PM7_Dipole_Debye 4.97888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 471.22

PM7_COSMO_Volue_cubic_ang 640.76

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.832095067794502

OPENEYE_Name 2-benzoyl-~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]benzamide

SMILES c1ccc(cc1)C(=O)c2ccccc2C(=O)NC(C(=O)NCc3ccccc3)CSCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1

InChI 1/C28H29N3O5S/c32-25(31-36)16-9-17-37-19-24(28(35)29-18-20-10-3-1-4-11-20)30-27(34)23-15-8-7-14-22(23)26(33)21-12-5-2-6-13-21/h1-8,10-15,24,36H,9,16-19H2,(H,29,35)(H,30,34)(H,31,32)/f/h29-31H

InChI_3D 1S/C28H29N3O5S/c32-25(31-36)16-9-17-37-19-24(28(35)29-18-20-10-3-1-4-11-20)30-27(34)23-15-8-7-14-22(23)26(33)21-12-5-2-6-13-21/h1-8,10-15,24,36H,9,16-19H2,(H,29,35)(H,30,34)(H,31,32)/t24-/m0/s1

AuxInfo 1/1/N:2,1,7,8,3,4,5,6,25,13,14,9,10,11,12,24,26,23,27,18,15,16,17,28,21,19,20,22,30,29,31,34,32,33,35,36,37/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s15s16;s17;;;s18;s21;s24;s25;;s22s27;s20s28;s22s23;s21;d19;d20;d21;d22;s31;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s36;/rC:;-1.1575,12.4699,0;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-2.607,5.2552,0;-1.6574,11.6038,0;-.1575,12.4757,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-1.738,5.7604,0;-1.1523,10.7347,0;.3477,11.6067,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-.1471,10.7318,0;0,3.7604,0;.0015,5.7681,0;3.8784,2.0834,0;.3605,8.1352,0;.3554,9.8672,0;3.3758,2.9479,0;2.8733,3.8125,0;2.3707,4.677,0;1.3656,6.4061,0;.8631,7.2706,0;-.0015,6.7681,0;.858,9.0027,0;3.381,1.2159,0;.866,4.2604,0;.869,5.2707,0;4.8784,2.0863,0;-.6395,8.1322,0;3.8835,.3513,0;1.8682,5.5416,0;0,-.5,0;-1.4087,12.9021,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-3.0411,5.5033,0;-2.1574,11.603,0;.0906,12.9098,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-1.7409,6.2604,0;-1.4023,10.3017,0;.8477,11.6096,0;-.0769,9.616,0;.7877,10.1185,0;3.8081,3.1992,0;2.9436,2.6966,0;3.3056,4.0637,0;2.441,3.5612,0;2.803,4.9283,0;1.9385,4.4257,0;.9334,6.1548,0;1.7979,6.6574,0;1.2954,7.5219,0;-.4352,7.0168,0;1.358,9.0042,0;2.881,1.2144,0;3.6348,-.0824,0;

Duplicates CHEMBL100581

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100581.sdf

Formula	C₂₈H₂₉N₃O₅S
MW	519.61
InChIKey	XEAAOQOTBQYQCM-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	4.5239
PSA	149.9
MR	141.773
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.50333
PM7_Total_Energy_ev	-6041.17733
PM7_Electronic_Energy_ev	-58403.99768
PM7_Dipole_Debye	4.97888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	471.22
PM7_COSMO_Volue_cubic_ang	640.76
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.832095067794502
OPENEYE_Name	2-benzoyl-~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)c2ccccc2C(=O)NC(C(=O)NCc3ccccc3)CSCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1
InChI	1/C28H29N3O5S/c32-25(31-36)16-9-17-37-19-24(28(35)29-18-20-10-3-1-4-11-20)30-27(34)23-15-8-7-14-22(23)26(33)21-12-5-2-6-13-21/h1-8,10-15,24,36H,9,16-19H2,(H,29,35)(H,30,34)(H,31,32)/f/h29-31H
InChI_3D	1S/C28H29N3O5S/c32-25(31-36)16-9-17-37-19-24(28(35)29-18-20-10-3-1-4-11-20)30-27(34)23-15-8-7-14-22(23)26(33)21-12-5-2-6-13-21/h1-8,10-15,24,36H,9,16-19H2,(H,29,35)(H,30,34)(H,31,32)/t24-/m0/s1
AuxInfo	1/1/N:2,1,7,8,3,4,5,6,25,13,14,9,10,11,12,24,26,23,27,18,15,16,17,28,21,19,20,22,30,29,31,34,32,33,35,36,37/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s15s16;s17;;;s18;s21;s24;s25;;s22s27;s20s28;s22s23;s21;d19;d20;d21;d22;s31;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s36;/rC:;-1.1575,12.4699,0;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.2552,0;-2.607,5.2552,0;-1.6574,11.6038,0;-.1575,12.4757,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-1.738,5.7604,0;-1.1523,10.7347,0;.3477,11.6067,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2655,0;-.1471,10.7318,0;0,3.7604,0;.0015,5.7681,0;3.8784,2.0834,0;.3605,8.1352,0;.3554,9.8672,0;3.3758,2.9479,0;2.8733,3.8125,0;2.3707,4.677,0;1.3656,6.4061,0;.8631,7.2706,0;-.0015,6.7681,0;.858,9.0027,0;3.381,1.2159,0;.866,4.2604,0;.869,5.2707,0;4.8784,2.0863,0;-.6395,8.1322,0;3.8835,.3513,0;1.8682,5.5416,0;0,-.5,0;-1.4087,12.9021,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.0039,0;-3.0411,5.5033,0;-2.1574,11.603,0;.0906,12.9098,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-1.7409,6.2604,0;-1.4023,10.3017,0;.8477,11.6096,0;-.0769,9.616,0;.7877,10.1185,0;3.8081,3.1992,0;2.9436,2.6966,0;3.3056,4.0637,0;2.441,3.5612,0;2.803,4.9283,0;1.9385,4.4257,0;.9334,6.1548,0;1.7979,6.6574,0;1.2954,7.5219,0;-.4352,7.0168,0;1.358,9.0042,0;2.881,1.2144,0;3.6348,-.0824,0;
Duplicates	CHEMBL100581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100581.sdf