CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191519_p0 (2533855)

Formula C₃₂H₃₂F₂N₆O₃

MW 586.64

InChIKey IFXPEJAGKQFBER-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.5689

PSA 98.3

MR 161.17

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.24391

PM7_Total_Energy_ev -7295.12228

PM7_Electronic_Energy_ev -74245.62679

PM7_Dipole_Debye 10.05851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 525.97

PM7_COSMO_Volue_cubic_ang 701.98

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.9928234449760764

OPENEYE_Name 2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridyl]-1-piperidyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

SMILES c1cc(nc(c1)OCc2ccc(cc2F)F)C3CCN(CC3)Cc4nc5ccc(cc5n4Cc6cncn6CC)C(=O)O

Canonical_SMILES CCn1cncc1Cn1c(CN2CCC(CC2)c2cccc(n2)OCc2ccc(cc2F)F)nc2c1cc(cc2)C(=O)O

InChI 1/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)/f/h41H

InChI_3D 1S/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)

AuxInfo 1/1/N:28,32,1,6,7,3,2,5,4,23,24,25,26,8,9,10,30,31,29,11,27,12,13,16,19,17,18,14,15,21,20,22,42,43,33,34,35,38,36,37,39,40,41/E:(10,11)(12,13)(41,42)/F:28,32,1,6,7,3,2,5,4,23,24,25,26,8,9,10,30,31,29,11,27,12,13,16,19,17,18,14,15,21,20,22,42,43,33,34,35,38,36,37,40,39,41/E:(10,11)(12,13)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;;s2d8;s3;s4;s8d14;s5d9;s9d13;s6;d10;d7;;s12;;;s23;s24;s18s23s24;;s13;s19;s21;s28;s10d11;s14d21;d18s20;s11s19s32;s15s21s30;s25s26s31;d22;s22;s20s29;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;/rC:10.3479,-.9155,0;;6.4238,-3.289,0;.868,-.4979,0;5.4865,-3.6375,0;9.5811,-.2735,0;10.181,-1.9015,0;.868,1.5137,0;6.0864,-5.2656,0;4.2639,3.525,0;3.3126,4.8385,0;0,1.0058,0;7.1964,-3.9321,0;1.736,-.0013,0;1.736,1.0058,0;5.3139,-4.6225,0;7.0316,-4.9236,0;8.6379,-.6211,0;3.3119,3.2189,0;9.2378,-2.2491,0;3.2858,.5022,0;-.8675,1.5033,0;6.7988,-.3651,0;6.7986,1.3699,0;5.7936,-.3652,0;5.7934,1.3698,0;7.2962,.5024,0;.7215,4.0241,0;8.1337,-3.5836,0;3.0028,2.2678,0;4.2858,.5023,0;1.7215,4.0252,0;4.2643,4.5264,0;2.6938,-.3126,0;8.4615,-1.6106,0;2.7215,4.0263,0;2.6938,1.3168,0;5.2858,.5023,0;-.8704,2.5033,0;-1.732,1.0008,0;9.071,-3.2351,0;4.375,-4.9669,0;7.8002,-5.5634,0;10.8171,-.7426,0;-.4327,-.2506,0;6.5079,-2.7962,0;.8677,-.9979,0;5.1022,-3.3176,0;9.6667,.2191,0;10.5658,-2.2208,0;.868,2.0137,0;6.0001,-5.7581,0;4.6679,3.2304,0;3.1589,5.3143,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.6795,.8235,0;.7221,3.5241,0;.721,4.5241,0;.2215,4.0236,0;8.308,-4.0522,0;7.9594,-3.1149,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;1.721,4.5252,0;1.7221,3.5252,0;-2.1658,1.2495,0;

Duplicates CHEMBL5191519_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p0.sdf

Formula	C₃₂H₃₂F₂N₆O₃
MW	586.64
InChIKey	IFXPEJAGKQFBER-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.5689
PSA	98.3
MR	161.17
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.24391
PM7_Total_Energy_ev	-7295.12228
PM7_Electronic_Energy_ev	-74245.62679
PM7_Dipole_Debye	10.05851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	525.97
PM7_COSMO_Volue_cubic_ang	701.98
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.9928234449760764
OPENEYE_Name	2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridyl]-1-piperidyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILES	c1cc(nc(c1)OCc2ccc(cc2F)F)C3CCN(CC3)Cc4nc5ccc(cc5n4Cc6cncn6CC)C(=O)O
Canonical_SMILES	CCn1cncc1Cn1c(CN2CCC(CC2)c2cccc(n2)OCc2ccc(cc2F)F)nc2c1cc(cc2)C(=O)O
InChI	1/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)/f/h41H
InChI_3D	1S/C32H32F2N6O3/c1-2-39-20-35-16-25(39)17-40-29-14-22(32(41)42)7-9-28(29)36-30(40)18-38-12-10-21(11-13-38)27-4-3-5-31(37-27)43-19-23-6-8-24(33)15-26(23)34/h3-9,14-16,20-21H,2,10-13,17-19H2,1H3,(H,41,42)
AuxInfo	1/1/N:28,32,1,6,7,3,2,5,4,23,24,25,26,8,9,10,30,31,29,11,27,12,13,16,19,17,18,14,15,21,20,22,42,43,33,34,35,38,36,37,39,40,41/E:(10,11)(12,13)(41,42)/F:28,32,1,6,7,3,2,5,4,23,24,25,26,8,9,10,30,31,29,11,27,12,13,16,19,17,18,14,15,21,20,22,42,43,33,34,35,38,36,37,40,39,41/E:(10,11)(12,13)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;;s2d8;s3;s4;s8d14;s5d9;s9d13;s6;d10;d7;;s12;;;s23;s24;s18s23s24;;s13;s19;s21;s28;s10d11;s14d21;d18s20;s11s19s32;s15s21s30;s25s26s31;d22;s22;s20s29;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;/rC:10.3479,-.9155,0;;6.4238,-3.289,0;.868,-.4979,0;5.4865,-3.6375,0;9.5811,-.2735,0;10.181,-1.9015,0;.868,1.5137,0;6.0864,-5.2656,0;4.2639,3.525,0;3.3126,4.8385,0;0,1.0058,0;7.1964,-3.9321,0;1.736,-.0013,0;1.736,1.0058,0;5.3139,-4.6225,0;7.0316,-4.9236,0;8.6379,-.6211,0;3.3119,3.2189,0;9.2378,-2.2491,0;3.2858,.5022,0;-.8675,1.5033,0;6.7988,-.3651,0;6.7986,1.3699,0;5.7936,-.3652,0;5.7934,1.3698,0;7.2962,.5024,0;.7215,4.0241,0;8.1337,-3.5836,0;3.0028,2.2678,0;4.2858,.5023,0;1.7215,4.0252,0;4.2643,4.5264,0;2.6938,-.3126,0;8.4615,-1.6106,0;2.7215,4.0263,0;2.6938,1.3168,0;5.2858,.5023,0;-.8704,2.5033,0;-1.732,1.0008,0;9.071,-3.2351,0;4.375,-4.9669,0;7.8002,-5.5634,0;10.8171,-.7426,0;-.4327,-.2506,0;6.5079,-2.7962,0;.8677,-.9979,0;5.1022,-3.3176,0;9.6667,.2191,0;10.5658,-2.2208,0;.868,2.0137,0;6.0001,-5.7581,0;4.6679,3.2304,0;3.1589,5.3143,0;7.2689,-.5352,0;6.7124,-.8576,0;6.7123,1.8624,0;7.2688,1.54,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.6795,.8235,0;.7221,3.5241,0;.721,4.5241,0;.2215,4.0236,0;8.308,-4.0522,0;7.9594,-3.1149,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;1.721,4.5252,0;1.7221,3.5252,0;-2.1658,1.2495,0;
Duplicates	CHEMBL5191519_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191519_p0.sdf