CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198880_p0 (2541829)

Formula C₂₄H₂₃F₃N₄O

MW 440.47

InChIKey VUNDBTGQUNIPSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

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 5.1

logP 5.4889

PSA 54.18

MR 122.455

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.63795

PM7_Total_Energy_ev -5695.08461

PM7_Electronic_Energy_ev -47957.45013

PM7_Dipole_Debye 10.57943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 408.51

PM7_COSMO_Volue_cubic_ang 503.72

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.0183601220752796

OPENEYE_Name 4-[2-methyl-1-(1-methyl-4-piperidyl)imidazo[4,5-c]quinolin-8-yl]-2-(trifluoromethyl)phenol

SMILES c1cc2c(cc1c3ccc(c(c3)C(F)(F)F)O)c4c(cn2)nc(n4C5CCN(CC5)C)C

Canonical_SMILES CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc(c(c1)C(F)(F)F)O

InChI 1/C24H23F3N4O/c1-14-29-21-13-28-20-5-3-15(16-4-6-22(32)19(12-16)24(25,26)27)11-18(20)23(21)31(14)17-7-9-30(2)10-8-17/h3-6,11-13,17,32H,7-10H2,1-2H3

InChI_3D 1S/C24H23F3N4O/c1-14-29-21-13-28-20-5-3-15(16-4-6-22(32)19(12-16)24(25,26)27)11-18(20)23(21)31(14)17-7-9-30(2)10-8-17/h3-6,11-13,17,32H,7-10H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,17,18,19,20,5,6,7,16,9,10,21,8,11,12,13,15,14,24,30,31,32,25,26,28,27,29/E:(7,8)(9,10)(25,26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1d5;s2d6s9;s6;s3s8;d7;d8s13;s4d11;;;;s17;s18;s17s18;s16;;s11;s7d12;s13d16;s14s16s21;s19s20s23;s15;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s29;/rC:;-1.7306,.9981,0;.8679,-.4978,0;-2.6026,1.4981,0;.8679,1.5134,0;-.8675,2.5031,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;-1.7394,3.0032,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;4.3198,3.4643,0;1.5488,6.8106,0;-1.7394,4.0032,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;1.5815,5.8112,0;-3.4789,3.0007,0;-2.7394,4.0033,0;-.7394,4.0031,0;-1.7393,5.0032,0;-.4327,-.2506,0;-1.7284,.4981,0;.8677,-.9978,0;-3.0341,1.2456,0;.8679,2.0134,0;-.4348,2.7537,0;3.9079,-.2477,0;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0485,6.827,0;1.049,6.7943,0;1.5324,7.3103,0;-3.9112,2.7495,0;

Duplicates CHEMBL5198880_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198880_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198880_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198880_p0.sdf

Formula	C₂₄H₂₃F₃N₄O
MW	440.47
InChIKey	VUNDBTGQUNIPSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
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	5.1
logP	5.4889
PSA	54.18
MR	122.455
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.63795
PM7_Total_Energy_ev	-5695.08461
PM7_Electronic_Energy_ev	-47957.45013
PM7_Dipole_Debye	10.57943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	408.51
PM7_COSMO_Volue_cubic_ang	503.72
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.0183601220752796
OPENEYE_Name	4-[2-methyl-1-(1-methyl-4-piperidyl)imidazo[4,5-c]quinolin-8-yl]-2-(trifluoromethyl)phenol
SMILES	c1cc2c(cc1c3ccc(c(c3)C(F)(F)F)O)c4c(cn2)nc(n4C5CCN(CC5)C)C
Canonical_SMILES	CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc(c(c1)C(F)(F)F)O
InChI	1/C24H23F3N4O/c1-14-29-21-13-28-20-5-3-15(16-4-6-22(32)19(12-16)24(25,26)27)11-18(20)23(21)31(14)17-7-9-30(2)10-8-17/h3-6,11-13,17,32H,7-10H2,1-2H3
InChI_3D	1S/C24H23F3N4O/c1-14-29-21-13-28-20-5-3-15(16-4-6-22(32)19(12-16)24(25,26)27)11-18(20)23(21)31(14)17-7-9-30(2)10-8-17/h3-6,11-13,17,32H,7-10H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,17,18,19,20,5,6,7,16,9,10,21,8,11,12,13,15,14,24,30,31,32,25,26,28,27,29/E:(7,8)(9,10)(25,26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1d5;s2d6s9;s6;s3s8;d7;d8s13;s4d11;;;;s17;s18;s17s18;s16;;s11;s7d12;s13d16;s14s16s21;s19s20s23;s15;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s29;/rC:;-1.7306,.9981,0;.8679,-.4978,0;-2.6026,1.4981,0;.8679,1.5134,0;-.8675,2.5031,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;-1.7394,3.0032,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;4.3198,3.4643,0;1.5488,6.8106,0;-1.7394,4.0032,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;1.5815,5.8112,0;-3.4789,3.0007,0;-2.7394,4.0033,0;-.7394,4.0031,0;-1.7393,5.0032,0;-.4327,-.2506,0;-1.7284,.4981,0;.8677,-.9978,0;-3.0341,1.2456,0;.8679,2.0134,0;-.4348,2.7537,0;3.9079,-.2477,0;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0485,6.827,0;1.049,6.7943,0;1.5324,7.3103,0;-3.9112,2.7495,0;
Duplicates	CHEMBL5198880_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198880_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198880_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198880_p0.sdf