CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197484 (2540353)

Formula C₂₂H₁₉F₃N₆O₃

MW 472.43

InChIKey OAZGTDIOCXEVLP-AWUDZLTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.6467

PSA 128.06

MR 115.809

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.36562

PM7_Total_Energy_ev -6357.34346

PM7_Electronic_Energy_ev -53492.57193

PM7_Dipole_Debye 10.79526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 410.7

PM7_COSMO_Volue_cubic_ang 518.61

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.8879701795898556

OPENEYE_Name 1-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide

SMILES c1ccc(cc1)C(Cn2c3ccc(cc3nc2NC(=O)c4cn(nc4C(F)(F)F)C)C(=O)N)O

Canonical_SMILES Cn1nc(c(c1)C(=O)Nc1nc2c(n1C[C@H](c1ccccc1)O)ccc(c2)C(=O)N)C(F)(F)F

InChI 1/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/f/h28H,26H2

InChI_3D 1S/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/t17-/m1/s1

AuxInfo 1/1/N:19,1,2,3,5,6,4,7,8,9,20,12,10,11,13,14,21,15,17,18,16,22,32,33,34,27,23,28,24,25,26,31,29,30/E:(3,4)(5,6)(23,24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;d9;d5s6;s8;s7d13;s11;;s10;s11;;;s12s20;s15;s13d16;d15;s9s19s24;s14s16s20;s17;s16s18;d17;d18;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s27;s27;s28;s31;/rC:4.2423,5.0761,0;4.9135,4.3349,0;3.2635,4.8711,0;;4.6029,3.3789,0;2.9528,3.9151,0;.868,.5079,0;.868,-1.5037,0;6.3755,-.56,0;0,-1.0058,0;5.7859,-1.3695,0;3.621,3.1641,0;1.736,-1.0071,0;1.736,0,0;6.3747,-2.1776,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1374,-.2805,0;3.0029,1.262,0;3.3119,2.2131,0;6.0641,-3.1282,0;2.6938,-1.3184,0;7.3276,-1.873,0;7.3284,-.8684,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;-1.732,-1.0082,0;4.2859,-2.2356,0;4.2629,1.904,0;5.1136,-2.8176,0;7.0146,-3.4388,0;5.7535,-4.0787,0;4.3968,5.5516,0;5.4025,4.4395,0;2.9295,5.2431,0;-.4337,.2487,0;4.9385,3.0083,0;2.4634,3.8126,0;.868,1.0079,0;.8677,-2.0037,0;6.221,-.0845,0;8.4313,-.6849,0;7.8434,.124,0;8.5418,.0135,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.3669,1.415,0;

Duplicates CHEMBL5197484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197484.sdf

Formula	C₂₂H₁₉F₃N₆O₃
MW	472.43
InChIKey	OAZGTDIOCXEVLP-AWUDZLTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.6467
PSA	128.06
MR	115.809
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.36562
PM7_Total_Energy_ev	-6357.34346
PM7_Electronic_Energy_ev	-53492.57193
PM7_Dipole_Debye	10.79526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	410.7
PM7_COSMO_Volue_cubic_ang	518.61
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.8879701795898556
OPENEYE_Name	1-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
SMILES	c1ccc(cc1)C(Cn2c3ccc(cc3nc2NC(=O)c4cn(nc4C(F)(F)F)C)C(=O)N)O
Canonical_SMILES	Cn1nc(c(c1)C(=O)Nc1nc2c(n1C[C@H](c1ccccc1)O)ccc(c2)C(=O)N)C(F)(F)F
InChI	1/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/f/h28H,26H2
InChI_3D	1S/C22H19F3N6O3/c1-30-10-14(18(29-30)22(23,24)25)20(34)28-21-27-15-9-13(19(26)33)7-8-16(15)31(21)11-17(32)12-5-3-2-4-6-12/h2-10,17,32H,11H2,1H3,(H2,26,33)(H,27,28,34)/t17-/m1/s1
AuxInfo	1/1/N:19,1,2,3,5,6,4,7,8,9,20,12,10,11,13,14,21,15,17,18,16,22,32,33,34,27,23,28,24,25,26,31,29,30/E:(3,4)(5,6)(23,24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;d9;d5s6;s8;s7d13;s11;;s10;s11;;;s12s20;s15;s13d16;d15;s9s19s24;s14s16s20;s17;s16s18;d17;d18;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s27;s27;s28;s31;/rC:4.2423,5.0761,0;4.9135,4.3349,0;3.2635,4.8711,0;;4.6029,3.3789,0;2.9528,3.9151,0;.868,.5079,0;.868,-1.5037,0;6.3755,-.56,0;0,-1.0058,0;5.7859,-1.3695,0;3.621,3.1641,0;1.736,-1.0071,0;1.736,0,0;6.3747,-2.1776,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;8.1374,-.2805,0;3.0029,1.262,0;3.3119,2.2131,0;6.0641,-3.1282,0;2.6938,-1.3184,0;7.3276,-1.873,0;7.3284,-.8684,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;-1.732,-1.0082,0;4.2859,-2.2356,0;4.2629,1.904,0;5.1136,-2.8176,0;7.0146,-3.4388,0;5.7535,-4.0787,0;4.3968,5.5516,0;5.4025,4.4395,0;2.9295,5.2431,0;-.4337,.2487,0;4.9385,3.0083,0;2.4634,3.8126,0;.868,1.0079,0;.8677,-2.0037,0;6.221,-.0845,0;8.4313,-.6849,0;7.8434,.124,0;8.5418,.0135,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;4.3669,1.415,0;
Duplicates	CHEMBL5197484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197484.sdf