CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198715 (2541639)

Formula C₂₁H₁₂ClF₃N₂

MW 384.79

InChIKey LKURYZXOEUPKMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 6.636

PSA 25.78

MR 100.422

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.60692

PM7_Total_Energy_ev -4777.01583

PM7_Electronic_Energy_ev -32569.73188

PM7_Dipole_Debye 4.56404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 370.8

PM7_COSMO_Volue_cubic_ang 414.9

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.7035

PM7_Electronigativity_ev 5.7035

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 4.236217248339628

OPENEYE_Name 6-chloro-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinazoline

SMILES c1ccc(cc1)c2c3cc(ccc3nc(n2)c4ccc(cc4)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc2c(c1)c(nc(n2)c1ccc(cc1)C(F)(F)F)c1ccccc1

InChI 1/C21H12ClF3N2/c22-16-10-11-18-17(12-16)19(13-4-2-1-3-5-13)27-20(26-18)14-6-8-15(9-7-14)21(23,24)25/h1-12H

InChI_3D 1S/C21H12ClF3N2/c22-16-10-11-18-17(12-16)19(13-4-2-1-3-5-13)27-20(26-18)14-6-8-15(9-7-14)21(23,24)25/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,14,15,16,18,13,17,19,20,21,27,24,25,26,22,23/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNFFFClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;d4s5;s6d7;s8d9;s10d13;s11d12;s13s14;s15;s16;s17d20;d19s20;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;2.6037,-2.2489,0;4.3394,1.5082,0;6.0801,2.5139,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.946,3.0142,0;2.6012,1.5123,0;3.4748,.0023,0;6.4457,3.8801,0;7.4463,2.1483,0;7.8119,3.5145,0;-.8653,-.5013,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;1.3024,-2.5078,0;3.9049,-2.508,0;3.9027,2.7574,0;5.2036,.5059,0;5.2049,3.5111,0;6.5068,1.2576,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;

Duplicates CHEMBL5198715

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198715.sdf

Formula	C₂₁H₁₂ClF₃N₂
MW	384.79
InChIKey	LKURYZXOEUPKMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	6.636
PSA	25.78
MR	100.422
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.60692
PM7_Total_Energy_ev	-4777.01583
PM7_Electronic_Energy_ev	-32569.73188
PM7_Dipole_Debye	4.56404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	370.8
PM7_COSMO_Volue_cubic_ang	414.9
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.7035
PM7_Electronigativity_ev	5.7035
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	4.236217248339628
OPENEYE_Name	6-chloro-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinazoline
SMILES	c1ccc(cc1)c2c3cc(ccc3nc(n2)c4ccc(cc4)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(nc(n2)c1ccc(cc1)C(F)(F)F)c1ccccc1
InChI	1/C21H12ClF3N2/c22-16-10-11-18-17(12-16)19(13-4-2-1-3-5-13)27-20(26-18)14-6-8-15(9-7-14)21(23,24)25/h1-12H
InChI_3D	1S/C21H12ClF3N2/c22-16-10-11-18-17(12-16)19(13-4-2-1-3-5-13)27-20(26-18)14-6-8-15(9-7-14)21(23,24)25/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,14,15,16,18,13,17,19,20,21,27,24,25,26,22,23/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:39nCCCCCCCCCCCCCCCCCCCCCNNFFFClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;d4s5;s6d7;s8d9;s10d13;s11d12;s13s14;s15;s16;s17d20;d19s20;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;1.7361,-2.7565,0;3.4711,-2.7567,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;2.6037,-2.2489,0;4.3394,1.5082,0;6.0801,2.5139,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.946,3.0142,0;2.6012,1.5123,0;3.4748,.0023,0;6.4457,3.8801,0;7.4463,2.1483,0;7.8119,3.5145,0;-.8653,-.5013,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;1.3024,-2.5078,0;3.9049,-2.508,0;3.9027,2.7574,0;5.2036,.5059,0;5.2049,3.5111,0;6.5068,1.2576,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;
Duplicates	CHEMBL5198715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198715.sdf