CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191322_s0 (2533632)

Formula C₂₇H₂₅N₅O₃

MW 467.53

InChIKey OPPCWEKKHJHSIZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.3591

PSA 101.22

MR 135.663

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.53084

PM7_Total_Energy_ev -5468.86641

PM7_Electronic_Energy_ev -47230.12848

PM7_Dipole_Debye 6.71819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 479.16

PM7_COSMO_Volue_cubic_ang 559.1

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.352731220944458

OPENEYE_Name (3~{S})-~{N}-[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(3-pyridylmethyl)pyrrolidine-3-carboxamide

SMILES c1cc(cnc1)CN2C(=O)CC(C2)C(=O)Nc3ccc(cc3)c4nc(no4)c5ccc(cc5)CC

Canonical_SMILES CCc1ccc(cc1)c1noc(n1)c1ccc(cc1)NC(=O)[C@H]1CC(=O)N(C1)Cc1cccnc1

InChI 1/C27H25N5O3/c1-2-18-5-7-20(8-6-18)25-30-27(35-31-25)21-9-11-23(12-10-21)29-26(34)22-14-24(33)32(17-22)16-19-4-3-13-28-15-19/h3-13,15,22H,2,14,16-17H2,1H3,(H,29,34)/f/h29H

InChI_3D 1S/C27H25N5O3/c1-2-18-5-7-20(8-6-18)25-30-27(35-31-25)21-9-11-23(12-10-21)29-26(34)22-14-24(33)32(17-22)16-19-4-3-13-28-15-19/h3-13,15,22H,2,14,16-17H2,1H3,(H,29,34)/t22-/m0/s1

AuxInfo 1/1/N:25,26,1,6,7,8,2,3,4,5,9,10,11,22,12,27,23,15,16,13,14,24,17,20,18,21,19,28,32,29,30,31,33,34,35/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s1;;s2d3;s4d5;s7d8;s6d12;s9d10;s13;s14;;;s20;;s21s22s23;;s15s25;s16;d11s12;s18d19;d18;s20s23s27;s17s21;d20;d21;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;/rC:-.8675,.4975,0;8.9961,6.2609,0;10.7211,6.0744,0;7.3855,2.6784,0;8.6695,1.5116,0;;9.1042,7.2602,0;10.8291,7.0738,0;6.7095,1.9345,0;7.9935,.7677,0;-.8675,1.5027,0;.8675,1.5027,0;9.8051,5.673,0;8.3621,2.4632,0;10.0212,7.6718,0;.8675,.4975,0;7.01,.9754,0;9.6976,4.6788,0;9.0346,3.2033,0;2.7031,-1.4999,0;5.3603,.4477,0;3.68,-1.7132,0;3.5172,-.0995,0;4.1834,-.8474,0;10.2362,9.6602,0;10.1287,8.666,0;1.7328,-.0038,0;0,2.0104,0;8.8282,4.1817,0;10.4408,4.0073,0;2.5981,-.505,0;6.3375,.2353,0;1.9583,-2.1671,0;5.0556,1.4002,0;10.0287,3.0911,0;-1.3001,.2469,0;8.539,6.0582,0;11.1243,5.7787,0;7.2338,3.1549,0;9.1582,1.4061,0;0,-.5,0;8.6997,7.5541,0;11.2871,7.2744,0;6.2212,2.0422,0;8.1472,.2919,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.136,-1.9184,0;3.5233,-2.188,0;3.269,.3345,0;3.9231,.1925,0;4.5868,-1.1428,0;9.7391,9.7139,0;10.7333,9.6064,0;10.2899,10.1573,0;9.6316,8.7197,0;10.6258,8.6122,0;1.9834,.4289,0;1.4822,-.4364,0;6.4898,-.2409,0;

Duplicates CHEMBL5191322_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191322_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191322_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191322_s0.sdf

Formula	C₂₇H₂₅N₅O₃
MW	467.53
InChIKey	OPPCWEKKHJHSIZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.3591
PSA	101.22
MR	135.663
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.53084
PM7_Total_Energy_ev	-5468.86641
PM7_Electronic_Energy_ev	-47230.12848
PM7_Dipole_Debye	6.71819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	479.16
PM7_COSMO_Volue_cubic_ang	559.1
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.352731220944458
OPENEYE_Name	(3~{S})-~{N}-[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(3-pyridylmethyl)pyrrolidine-3-carboxamide
SMILES	c1cc(cnc1)CN2C(=O)CC(C2)C(=O)Nc3ccc(cc3)c4nc(no4)c5ccc(cc5)CC
Canonical_SMILES	CCc1ccc(cc1)c1noc(n1)c1ccc(cc1)NC(=O)[C@H]1CC(=O)N(C1)Cc1cccnc1
InChI	1/C27H25N5O3/c1-2-18-5-7-20(8-6-18)25-30-27(35-31-25)21-9-11-23(12-10-21)29-26(34)22-14-24(33)32(17-22)16-19-4-3-13-28-15-19/h3-13,15,22H,2,14,16-17H2,1H3,(H,29,34)/f/h29H
InChI_3D	1S/C27H25N5O3/c1-2-18-5-7-20(8-6-18)25-30-27(35-31-25)21-9-11-23(12-10-21)29-26(34)22-14-24(33)32(17-22)16-19-4-3-13-28-15-19/h3-13,15,22H,2,14,16-17H2,1H3,(H,29,34)/t22-/m0/s1
AuxInfo	1/1/N:25,26,1,6,7,8,2,3,4,5,9,10,11,22,12,27,23,15,16,13,14,24,17,20,18,21,19,28,32,29,30,31,33,34,35/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s1;;s2d3;s4d5;s7d8;s6d12;s9d10;s13;s14;;;s20;;s21s22s23;;s15s25;s16;d11s12;s18d19;d18;s20s23s27;s17s21;d20;d21;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;/rC:-.8675,.4975,0;8.9961,6.2609,0;10.7211,6.0744,0;7.3855,2.6784,0;8.6695,1.5116,0;;9.1042,7.2602,0;10.8291,7.0738,0;6.7095,1.9345,0;7.9935,.7677,0;-.8675,1.5027,0;.8675,1.5027,0;9.8051,5.673,0;8.3621,2.4632,0;10.0212,7.6718,0;.8675,.4975,0;7.01,.9754,0;9.6976,4.6788,0;9.0346,3.2033,0;2.7031,-1.4999,0;5.3603,.4477,0;3.68,-1.7132,0;3.5172,-.0995,0;4.1834,-.8474,0;10.2362,9.6602,0;10.1287,8.666,0;1.7328,-.0038,0;0,2.0104,0;8.8282,4.1817,0;10.4408,4.0073,0;2.5981,-.505,0;6.3375,.2353,0;1.9583,-2.1671,0;5.0556,1.4002,0;10.0287,3.0911,0;-1.3001,.2469,0;8.539,6.0582,0;11.1243,5.7787,0;7.2338,3.1549,0;9.1582,1.4061,0;0,-.5,0;8.6997,7.5541,0;11.2871,7.2744,0;6.2212,2.0422,0;8.1472,.2919,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.136,-1.9184,0;3.5233,-2.188,0;3.269,.3345,0;3.9231,.1925,0;4.5868,-1.1428,0;9.7391,9.7139,0;10.7333,9.6064,0;10.2899,10.1573,0;9.6316,8.7197,0;10.6258,8.6122,0;1.9834,.4289,0;1.4822,-.4364,0;6.4898,-.2409,0;
Duplicates	CHEMBL5191322_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191322_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191322_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191322_s0.sdf