CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198011 (2540914)

Formula C₂₅H₁₆F₃N₅

MW 443.43

InChIKey OXYQSXBVQOKJMY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 6.4442

PSA 59.39

MR 121.427

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.97164

PM7_Total_Energy_ev -5613.33241

PM7_Electronic_Energy_ev -45826.73444

PM7_Dipole_Debye 4.55015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 405.48

PM7_COSMO_Volue_cubic_ang 490.29

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.596199845782486

OPENEYE_Name 2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-c]quinoline

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5c6ccc(cc6)C(F)(F)F)C

Canonical_SMILES Cc1nc2c(n1c1ccc(cc1)C(F)(F)F)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C25H16F3N5/c1-14-32-22-13-30-21-7-2-15(17-10-16-8-9-29-24(16)31-12-17)11-20(21)23(22)33(14)19-5-3-18(4-6-19)25(26,27)28/h2-13H,1H3,(H,29,31)/f/h29H

InChI_3D 1S/C25H16F3N5/c1-14-32-22-13-30-21-7-2-15(17-10-16-8-9-29-24(16)31-12-17)11-20(21)23(22)33(14)19-5-3-18(4-6-19)25(26,27)28/h2-13H,1H3,(H,29,31)

AuxInfo 1/1/N:24,1,2,3,5,6,4,7,12,8,9,10,11,23,15,13,16,17,21,14,18,19,20,22,25,31,32,33,29,26,27,28,30/E:(3,4)(5,6)(26,27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2d3;s4s14;d11;d14s19;s5d6;s13;;s23;s17;s11d18;s10d22;s19d23;s12s22;s20s21s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s29;/rC:;1.2849,5.5078,0;-.0081,4.3509,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.3067,5.3001,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;-.36,6.0454,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-1.1053,5.3786,0;.3852,6.7122,0;-1.0268,6.7907,0;-.4327,-.2506,0;1.4403,5.983,0;-.4976,4.2492,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.7157,3.2971,0;

Duplicates CHEMBL5198011

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198011.sdf

Formula	C₂₅H₁₆F₃N₅
MW	443.43
InChIKey	OXYQSXBVQOKJMY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	6.4442
PSA	59.39
MR	121.427
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.97164
PM7_Total_Energy_ev	-5613.33241
PM7_Electronic_Energy_ev	-45826.73444
PM7_Dipole_Debye	4.55015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	405.48
PM7_COSMO_Volue_cubic_ang	490.29
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.596199845782486
OPENEYE_Name	2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5c6ccc(cc6)C(F)(F)F)C
Canonical_SMILES	Cc1nc2c(n1c1ccc(cc1)C(F)(F)F)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C25H16F3N5/c1-14-32-22-13-30-21-7-2-15(17-10-16-8-9-29-24(16)31-12-17)11-20(21)23(22)33(14)19-5-3-18(4-6-19)25(26,27)28/h2-13H,1H3,(H,29,31)/f/h29H
InChI_3D	1S/C25H16F3N5/c1-14-32-22-13-30-21-7-2-15(17-10-16-8-9-29-24(16)31-12-17)11-20(21)23(22)33(14)19-5-3-18(4-6-19)25(26,27)28/h2-13H,1H3,(H,29,31)
AuxInfo	1/1/N:24,1,2,3,5,6,4,7,12,8,9,10,11,23,15,13,16,17,21,14,18,19,20,22,25,31,32,33,29,26,27,28,30/E:(3,4)(5,6)(26,27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2d3;s4s14;d11;d14s19;s5d6;s13;;s23;s17;s11d18;s10d22;s19d23;s12s22;s20s21s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s29;/rC:;1.2849,5.5078,0;-.0081,4.3509,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.3067,5.3001,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;-.36,6.0454,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-1.1053,5.3786,0;.3852,6.7122,0;-1.0268,6.7907,0;-.4327,-.2506,0;1.4403,5.983,0;-.4976,4.2492,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5198011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198011.sdf