CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101295 (1378)

Formula C₂₃H₂₉N₃O₄S

MW 443.56

InChIKey ONMXMDMIWIQYTN-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 15

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 0

XLogP3 0

XLogP 2.6

logP 3.9097

PSA 132.83

MR 121.83

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.97995

PM7_Total_Energy_ev -5132.90602

PM7_Electronic_Energy_ev -44860.90242

PM7_Dipole_Debye 2.52452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 444.89

PM7_COSMO_Volue_cubic_ang 553.21

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.3799013298503917

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-3,5-dimethyl-benzamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2cc(cc(c2)C)C

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1cc(C)cc(c1)C

InChI 1/C23H29N3O4S/c1-16-11-17(2)13-19(12-16)22(28)25-20(15-31-10-6-9-21(27)26-30)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/f/h24-26H

InChI_3D 1S/C23H29N3O4S/c1-16-11-17(2)13-19(12-16)22(28)25-20(15-31-10-6-9-21(27)26-30)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t20-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,20,4,5,19,21,8,6,7,18,22,11,12,10,9,23,14,13,15,25,24,26,28,27,29,30,31/E:(1,2)(4,5)(7,8)(12,13)(16,17)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;s9;;;s11;s12;s10;s14;s19;s20;;s15s22;s13s23;s15s18;s14;d13;d14;d15;s26;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,8.5117,0;-.8623,8.5143,0;-1.7319,10.0156,0;-1.7321,8.0104,0;0,2.0104,0;-2.6017,9.5117,0;-.8578,9.5194,0;-1.7321,7.0104,0;-6.866,5.5104,0;-.866,4.5104,0;-3.4692,10.0092,0;.0075,10.0207,0;0,3.0104,0;-5.866,5.5104,0;-4.866,5.5104,0;-3.866,5.5104,0;-1.866,5.5104,0;-.866,5.5104,0;-.866,6.5104,0;0,4.0104,0;-7.366,4.6444,0;-2.5981,6.5104,0;-7.366,6.3764,0;-1.7321,4.0104,0;-8.366,4.6444,0;-2.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,8.261,0;-.4296,8.2636,0;-1.7341,10.5156,0;-3.2205,10.4429,0;-3.7179,9.5754,0;-3.9029,10.2579,0;-.2431,10.4533,0;.2581,9.588,0;.4402,10.2713,0;-.5,3.0104,0;.5,3.0104,0;-5.866,6.0104,0;-5.866,5.0104,0;-4.866,6.0104,0;-4.866,5.0104,0;-3.866,6.0104,0;-3.866,5.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;-.366,5.5104,0;-.433,6.7604,0;.433,4.2604,0;-7.116,4.2114,0;-8.616,4.2114,0;

Duplicates CHEMBL101295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101295.sdf

Formula	C₂₃H₂₉N₃O₄S
MW	443.56
InChIKey	ONMXMDMIWIQYTN-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	15
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	0
XLogP3	0
XLogP	2.6
logP	3.9097
PSA	132.83
MR	121.83
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.97995
PM7_Total_Energy_ev	-5132.90602
PM7_Electronic_Energy_ev	-44860.90242
PM7_Dipole_Debye	2.52452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	444.89
PM7_COSMO_Volue_cubic_ang	553.21
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.3799013298503917
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-3,5-dimethyl-benzamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2cc(cc(c2)C)C
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1cc(C)cc(c1)C
InChI	1/C23H29N3O4S/c1-16-11-17(2)13-19(12-16)22(28)25-20(15-31-10-6-9-21(27)26-30)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/f/h24-26H
InChI_3D	1S/C23H29N3O4S/c1-16-11-17(2)13-19(12-16)22(28)25-20(15-31-10-6-9-21(27)26-30)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20,30H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t20-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,20,4,5,19,21,8,6,7,18,22,11,12,10,9,23,14,13,15,25,24,26,28,27,29,30,31/E:(1,2)(4,5)(7,8)(12,13)(16,17)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;s9;;;s11;s12;s10;s14;s19;s20;;s15s22;s13s23;s15s18;s14;d13;d14;d15;s26;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,8.5117,0;-.8623,8.5143,0;-1.7319,10.0156,0;-1.7321,8.0104,0;0,2.0104,0;-2.6017,9.5117,0;-.8578,9.5194,0;-1.7321,7.0104,0;-6.866,5.5104,0;-.866,4.5104,0;-3.4692,10.0092,0;.0075,10.0207,0;0,3.0104,0;-5.866,5.5104,0;-4.866,5.5104,0;-3.866,5.5104,0;-1.866,5.5104,0;-.866,5.5104,0;-.866,6.5104,0;0,4.0104,0;-7.366,4.6444,0;-2.5981,6.5104,0;-7.366,6.3764,0;-1.7321,4.0104,0;-8.366,4.6444,0;-2.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,8.261,0;-.4296,8.2636,0;-1.7341,10.5156,0;-3.2205,10.4429,0;-3.7179,9.5754,0;-3.9029,10.2579,0;-.2431,10.4533,0;.2581,9.588,0;.4402,10.2713,0;-.5,3.0104,0;.5,3.0104,0;-5.866,6.0104,0;-5.866,5.0104,0;-4.866,6.0104,0;-4.866,5.0104,0;-3.866,6.0104,0;-3.866,5.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;-.366,5.5104,0;-.433,6.7604,0;.433,4.2604,0;-7.116,4.2114,0;-8.616,4.2114,0;
Duplicates	CHEMBL101295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101295.sdf