CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192301_t1 (2534675)

Formula C₂₃H₁₉Cl₂F₃N₄

MW 479.34

InChIKey GFVBINUGVSWCTQ-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 8.0706

PSA 53.6

MR 122.843

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.49769

PM7_Total_Energy_ev -5757.35381

PM7_Electronic_Energy_ev -44791.8364

PM7_Dipole_Debye 4.94818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 444.19

PM7_COSMO_Volue_cubic_ang 509.72

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 3.2395439786688267

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]-3~{H}-imidazo[4,5-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(c(n2)Nc4ccc(c(c4)Cl)Cl)[nH]c(n3)C5CCC(CC5)C(F)(F)F

Canonical_SMILES Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1[nH]c(n2)[C@@H]1CC[C@H](CC1)C(F)(F)F

InChI 1/C23H19Cl2F3N4/c24-16-10-9-14(11-17(16)25)29-22-20-19(15-3-1-2-4-18(15)30-22)31-21(32-20)12-5-7-13(8-6-12)23(26,27)28/h1-4,9-13H,5-8H2,(H,29,30)(H,31,32)/f/h29,32H

InChI_3D 1S/C23H19Cl2F3N4/c24-16-10-9-14(11-17(16)25)29-22-20-19(15-3-1-2-4-18(15)30-22)31-21(32-20)12-5-7-13(8-6-12)23(26,27)28/h1-4,9-13H,5-8H2,(H,29,30)(H,31,32)/t12-,13-

AuxInfo 1/1/N:1,2,3,4,17,18,19,20,5,6,7,21,22,12,8,13,14,9,11,10,16,15,23,31,32,28,29,30,27,24,26,25/E:(5,6)(7,8)(26,27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;;s17;s18;s16s17s18;s19s20;s22;s9d15;s10s16;s11d16;s12s15;s23;s23;s23;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.2068,-1.9985,0;5.2115,-2.9985,0;3.4717,-2.0017,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;4.3419,-3.5027,0;3.4676,-3.0068,0;3.4748,.0022,0;3.817,2.5999,0;5.4674,4.75,0;3.7576,4.4559,0;5.297,5.7407,0;3.5871,5.4465,0;4.6969,4.1126,0;4.356,6.0939,0;5.2403,7.6041,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;6.1032,7.0988,0;4.3774,8.1094,0;5.7456,8.467,0;4.3466,-4.5027,0;2.6024,-3.5083,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6394,-1.7477,0;5.6453,-3.2471,0;3.039,-1.7512,0;5.7148,4.3155,0;5.9382,4.9186,0;3.2576,4.4575,0;3.6696,3.9636,0;5.797,5.7376,0;5.3878,6.2323,0;3.3373,5.8796,0;3.1169,5.2765,0;5.0782,3.7893,0;3.9737,6.4162,0;4.7127,1.5719,0;4.7739,-.2474,0;

Duplicates CHEMBL5192301_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192301_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192301_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192301_t1.sdf

Formula	C₂₃H₁₉Cl₂F₃N₄
MW	479.34
InChIKey	GFVBINUGVSWCTQ-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	8.0706
PSA	53.6
MR	122.843
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.49769
PM7_Total_Energy_ev	-5757.35381
PM7_Electronic_Energy_ev	-44791.8364
PM7_Dipole_Debye	4.94818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	444.19
PM7_COSMO_Volue_cubic_ang	509.72
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	3.2395439786688267
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]-3~{H}-imidazo[4,5-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(c(n2)Nc4ccc(c(c4)Cl)Cl)[nH]c(n3)C5CCC(CC5)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1[nH]c(n2)[C@@H]1CC[C@H](CC1)C(F)(F)F
InChI	1/C23H19Cl2F3N4/c24-16-10-9-14(11-17(16)25)29-22-20-19(15-3-1-2-4-18(15)30-22)31-21(32-20)12-5-7-13(8-6-12)23(26,27)28/h1-4,9-13H,5-8H2,(H,29,30)(H,31,32)/f/h29,32H
InChI_3D	1S/C23H19Cl2F3N4/c24-16-10-9-14(11-17(16)25)29-22-20-19(15-3-1-2-4-18(15)30-22)31-21(32-20)12-5-7-13(8-6-12)23(26,27)28/h1-4,9-13H,5-8H2,(H,29,30)(H,31,32)/t12-,13-
AuxInfo	1/1/N:1,2,3,4,17,18,19,20,5,6,7,21,22,12,8,13,14,9,11,10,16,15,23,31,32,28,29,30,27,24,26,25/E:(5,6)(7,8)(26,27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;;s17;s18;s16s17s18;s19s20;s22;s9d15;s10s16;s11d16;s12s15;s23;s23;s23;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.2068,-1.9985,0;5.2115,-2.9985,0;3.4717,-2.0017,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;4.3419,-3.5027,0;3.4676,-3.0068,0;3.4748,.0022,0;3.817,2.5999,0;5.4674,4.75,0;3.7576,4.4559,0;5.297,5.7407,0;3.5871,5.4465,0;4.6969,4.1126,0;4.356,6.0939,0;5.2403,7.6041,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;6.1032,7.0988,0;4.3774,8.1094,0;5.7456,8.467,0;4.3466,-4.5027,0;2.6024,-3.5083,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6394,-1.7477,0;5.6453,-3.2471,0;3.039,-1.7512,0;5.7148,4.3155,0;5.9382,4.9186,0;3.2576,4.4575,0;3.6696,3.9636,0;5.797,5.7376,0;5.3878,6.2323,0;3.3373,5.8796,0;3.1169,5.2765,0;5.0782,3.7893,0;3.9737,6.4162,0;4.7127,1.5719,0;4.7739,-.2474,0;
Duplicates	CHEMBL5192301_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192301_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192301_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192301_t1.sdf