CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189833_s0 (2531965)

Formula C₂₅H₂₀ClN₅O₃

MW 473.92

InChIKey AACZENBYYTUWJZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

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 3.2

logP 4.4501

PSA 101.22

MR 130.9

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.99798

PM7_Total_Energy_ev -5422.3071

PM7_Electronic_Energy_ev -45170.06804

PM7_Dipole_Debye 6.42397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 460.92

PM7_COSMO_Volue_cubic_ang 539.76

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -5.416

PM7_Electronigativity_ev 5.416

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 3.5850716206306528

OPENEYE_Name (3~{S})-~{N}-[4-[3-(4-chlorophenyl)-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)Cl

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)Cc1cccnc1)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)Cl

InChI 1/C25H20ClN5O3/c26-20-7-3-17(4-8-20)23-29-25(34-30-23)18-5-9-21(10-6-18)28-24(33)19-12-22(32)31(15-19)14-16-2-1-11-27-13-16/h1-11,13,19H,12,14-15H2,(H,28,33)/f/h28H

InChI_3D 1S/C25H20ClN5O3/c26-20-7-3-17(4-8-20)23-29-25(34-30-23)18-5-9-21(10-6-18)28-24(33)19-12-22(32)31(15-19)14-16-2-1-11-27-13-16/h1-11,13,19H,12,14-15H2,(H,28,33)/t19-/m0/s1

AuxInfo 1/1/N:1,6,4,5,2,3,9,10,7,8,11,22,12,25,23,15,13,14,24,17,16,20,18,21,19,34,26,30,27,28,29,31,32,33/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s1;;s4d5;s2d3;s6d12;s7d8;s9d10;s13;s14;;;s20;;s21s22s23;s15;d11s12;s18d19;d18;s20s23s25;s16s21;d20;d21;s19s28;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s30;/rC:-.8675,.4975,0;7.3855,2.6784,0;8.6695,1.5116,0;10.7211,6.0744,0;8.9961,6.2609,0;;6.7095,1.9345,0;7.9935,.7677,0;10.8291,7.0738,0;9.1042,7.2602,0;-.8675,1.5027,0;.8675,1.5027,0;9.8051,5.673,0;8.3621,2.4632,0;.8675,.4975,0;7.01,.9754,0;10.0212,7.6718,0;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;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;10.1287,8.666,0;-1.3001,.2469,0;7.2338,3.1549,0;9.1582,1.4061,0;11.1243,5.7787,0;8.539,6.0582,0;0,-.5,0;6.2212,2.0422,0;8.1472,.2919,0;11.2871,7.2744,0;8.6997,7.5541,0;-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;1.9834,.4289,0;1.4822,-.4364,0;6.4898,-.2409,0;

Duplicates CHEMBL5189833_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189833_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189833_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189833_s0.sdf

Formula	C₂₅H₂₀ClN₅O₃
MW	473.92
InChIKey	AACZENBYYTUWJZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
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	3.2
logP	4.4501
PSA	101.22
MR	130.9
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.99798
PM7_Total_Energy_ev	-5422.3071
PM7_Electronic_Energy_ev	-45170.06804
PM7_Dipole_Debye	6.42397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	460.92
PM7_COSMO_Volue_cubic_ang	539.76
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-5.416
PM7_Electronigativity_ev	5.416
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	3.5850716206306528
OPENEYE_Name	(3~{S})-~{N}-[4-[3-(4-chlorophenyl)-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)Cl
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)Cc1cccnc1)Nc1ccc(cc1)c1onc(n1)c1ccc(cc1)Cl
InChI	1/C25H20ClN5O3/c26-20-7-3-17(4-8-20)23-29-25(34-30-23)18-5-9-21(10-6-18)28-24(33)19-12-22(32)31(15-19)14-16-2-1-11-27-13-16/h1-11,13,19H,12,14-15H2,(H,28,33)/f/h28H
InChI_3D	1S/C25H20ClN5O3/c26-20-7-3-17(4-8-20)23-29-25(34-30-23)18-5-9-21(10-6-18)28-24(33)19-12-22(32)31(15-19)14-16-2-1-11-27-13-16/h1-11,13,19H,12,14-15H2,(H,28,33)/t19-/m0/s1
AuxInfo	1/1/N:1,6,4,5,2,3,9,10,7,8,11,22,12,25,23,15,13,14,24,17,16,20,18,21,19,34,26,30,27,28,29,31,32,33/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s1;;s4d5;s2d3;s6d12;s7d8;s9d10;s13;s14;;;s20;;s21s22s23;s15;d11s12;s18d19;d18;s20s23s25;s16s21;d20;d21;s19s28;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s30;/rC:-.8675,.4975,0;7.3855,2.6784,0;8.6695,1.5116,0;10.7211,6.0744,0;8.9961,6.2609,0;;6.7095,1.9345,0;7.9935,.7677,0;10.8291,7.0738,0;9.1042,7.2602,0;-.8675,1.5027,0;.8675,1.5027,0;9.8051,5.673,0;8.3621,2.4632,0;.8675,.4975,0;7.01,.9754,0;10.0212,7.6718,0;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;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;10.1287,8.666,0;-1.3001,.2469,0;7.2338,3.1549,0;9.1582,1.4061,0;11.1243,5.7787,0;8.539,6.0582,0;0,-.5,0;6.2212,2.0422,0;8.1472,.2919,0;11.2871,7.2744,0;8.6997,7.5541,0;-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;1.9834,.4289,0;1.4822,-.4364,0;6.4898,-.2409,0;
Duplicates	CHEMBL5189833_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189833_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189833_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189833_s0.sdf