CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192089 (2534459)

Formula C₂₅H₂₂F₂N₄O₃

MW 464.47

InChIKey CMNRQAZXUPNFIU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.7491

PSA 78.15

MR 121.876

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.26108

PM7_Total_Energy_ev -5927.48501

PM7_Electronic_Energy_ev -47038.85974

PM7_Dipole_Debye 2.59507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 471.2

PM7_COSMO_Volue_cubic_ang 531.24

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.8444567181926277

OPENEYE_Name ~{N}-[(2,6-difluoro-3-methoxy-phenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(cn2)C(=O)NCc3c(ccc(c3F)OC)F)Cn4ccccc4=O

Canonical_SMILES COc1ccc(c(c1F)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)F

InChI 1/C25H22F2N4O3/c1-34-22-10-9-21(26)20(24(22)27)13-28-25(33)19-12-29-31(16-19)15-18-7-5-17(6-8-18)14-30-11-3-2-4-23(30)32/h2-12,16H,13-15H2,1H3,(H,28,33)/f/h28H

InChI_3D 1S/C25H22F2N4O3/c1-34-22-10-9-21(26)20(24(22)27)13-28-25(33)19-12-29-31(16-19)15-18-7-5-17(6-8-18)14-30-11-3-2-4-23(30)32/h2-12,16H,13-15H2,1H3,(H,28,33)

AuxInfo 1/1/N:22,16,18,17,3,4,1,2,6,5,19,7,25,24,23,8,11,10,9,12,14,13,20,15,21,33,34,29,26,28,27,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s7d8;s1d2;s3d4;;s5;s6d12;s12d13;;d16;s16;d18;s17;s9;;s10;s11;s12;d7;s8s23s26;s19s20s24;s21s25;d20;d21;s13s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-3.2995,11.7137,0;-2.7069,12.5192,0;-.4984,9.562,0;.8097,8.6103,0;.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-1.3063,11.495,0;-2.8934,10.7942,0;-1.7123,12.4146,0;-1.8948,10.6802,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.0894,10.3722,0;-4.4799,10.0992,0;0,7.0208,0;0,3.0104,0;-.3118,11.3904,0;-.8121,8.6121,0;0,8.0208,0;0,2.0104,0;.6828,11.2858,0;-1.735,2.0001,0;2.0839,10.2676,0;-3.486,9.9887,0;-1.1233,13.2226,0;-1.4908,9.7654,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.7965,11.7682,0;-2.9088,12.9766,0;-.7915,9.9671,0;1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-4.4247,10.5961,0;-4.5352,9.6022,0;-4.9769,10.1544,0;.5,7.0208,0;-.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-.3641,10.8932,0;-.2595,11.8877,0;.9767,11.6903,0;

Duplicates CHEMBL5192089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192089.sdf

Formula	C₂₅H₂₂F₂N₄O₃
MW	464.47
InChIKey	CMNRQAZXUPNFIU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.7491
PSA	78.15
MR	121.876
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.26108
PM7_Total_Energy_ev	-5927.48501
PM7_Electronic_Energy_ev	-47038.85974
PM7_Dipole_Debye	2.59507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	471.2
PM7_COSMO_Volue_cubic_ang	531.24
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.8444567181926277
OPENEYE_Name	~{N}-[(2,6-difluoro-3-methoxy-phenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(cn2)C(=O)NCc3c(ccc(c3F)OC)F)Cn4ccccc4=O
Canonical_SMILES	COc1ccc(c(c1F)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O)F
InChI	1/C25H22F2N4O3/c1-34-22-10-9-21(26)20(24(22)27)13-28-25(33)19-12-29-31(16-19)15-18-7-5-17(6-8-18)14-30-11-3-2-4-23(30)32/h2-12,16H,13-15H2,1H3,(H,28,33)/f/h28H
InChI_3D	1S/C25H22F2N4O3/c1-34-22-10-9-21(26)20(24(22)27)13-28-25(33)19-12-29-31(16-19)15-18-7-5-17(6-8-18)14-30-11-3-2-4-23(30)32/h2-12,16H,13-15H2,1H3,(H,28,33)
AuxInfo	1/1/N:22,16,18,17,3,4,1,2,6,5,19,7,25,24,23,8,11,10,9,12,14,13,20,15,21,33,34,29,26,28,27,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s7d8;s1d2;s3d4;;s5;s6d12;s12d13;;d16;s16;d18;s17;s9;;s10;s11;s12;d7;s8s23s26;s19s20s24;s21s25;d20;d21;s13s22;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-3.2995,11.7137,0;-2.7069,12.5192,0;-.4984,9.562,0;.8097,8.6103,0;.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-1.3063,11.495,0;-2.8934,10.7942,0;-1.7123,12.4146,0;-1.8948,10.6802,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.0894,10.3722,0;-4.4799,10.0992,0;0,7.0208,0;0,3.0104,0;-.3118,11.3904,0;-.8121,8.6121,0;0,8.0208,0;0,2.0104,0;.6828,11.2858,0;-1.735,2.0001,0;2.0839,10.2676,0;-3.486,9.9887,0;-1.1233,13.2226,0;-1.4908,9.7654,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-3.7965,11.7682,0;-2.9088,12.9766,0;-.7915,9.9671,0;1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-4.4247,10.5961,0;-4.5352,9.6022,0;-4.9769,10.1544,0;.5,7.0208,0;-.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-.3641,10.8932,0;-.2595,11.8877,0;.9767,11.6903,0;
Duplicates	CHEMBL5192089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192089.sdf