CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192566_p0 (2534966)

Formula C₂₇H₂₄F₃N₇O₂

MW 535.53

InChIKey WKSJMIBGQXXHNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 4.1652

PSA 90.1

MR 147.977

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.56813

PM7_Total_Energy_ev -6928.61152

PM7_Electronic_Energy_ev -64444.63474

PM7_Dipole_Debye 6.39991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 477.05

PM7_COSMO_Volue_cubic_ang 598.64

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.740778465679677

OPENEYE_Name 8-(6-methoxy-3-pyridyl)-5-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-4-one

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)n2C)nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1n(nnc1c(=O)n2C)c1ccc(c(c1)C(F)(F)F)N1CCNCC1

InChI 1/C27H24F3N7O2/c1-35-21-6-3-16(17-4-8-23(39-2)32-15-17)13-19(21)25-24(26(35)38)33-34-37(25)18-5-7-22(20(14-18)27(28,29)30)36-11-9-31-10-12-36/h3-8,13-15,31H,9-12H2,1-2H3

InChI_3D 1S/C27H24F3N7O2/c1-35-21-6-3-16(17-4-8-23(39-2)32-15-17)13-19(21)25-24(26(35)38)33-34-37(25)18-5-7-22(20(14-18)27(28,29)30)36-11-9-31-10-12-36/h3-8,13-15,31H,9-12H2,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,21,22,23,24,7,8,9,10,11,14,12,13,15,16,19,18,17,20,27,37,38,39,32,28,29,30,33,34,31,35,36/E:(9,10)(11,12)(28,29,30)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;;s1d7;s2d9s10;s7;s8;s3d8;s4d12;s5d13;s12;d17;s6;s18;;;s21;s22;;;s13;s9d19;s18;d29;s14s17s30;s21s22;s15s20s25;s16s23s24;d20;s19s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:;-.8718,2.5031,0;.6689,3.5942,0;.8679,-.4978,0;-.0013,4.3433,0;-1.7371,3.0044,0;.8679,1.5134,0;1.962,4.751,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.2917,5.5002,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-1.2222,8.31,0;-2.5151,7.1533,0;-.5521,7.5609,0;-1.8449,6.4042,0;2.6037,-1.4989,0;-3.4707,4.0018,0;1.8427,7.1612,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;-2.2004,8.1025,0;2.6038,-.4989,0;-.8601,6.6043,0;4.341,-.4975,0;-3.4722,3.0018,0;.8936,7.476,0;2.7919,6.8463,0;2.1576,8.1103,0;-.4327,-.2506,0;-.4392,2.7537,0;.5136,3.1189,0;.8677,-.9978,0;-.4904,4.2395,0;-1.7371,3.5044,0;.8679,2.0134,0;2.4515,4.8527,0;-1.7351,.4992,0;-1.4089,8.7738,0;-.7976,8.574,0;-2.8246,6.7606,0;-2.9554,7.3902,0;-.2437,7.9545,0;-.1104,7.3265,0;-1.6609,5.9393,0;-2.2703,6.1414,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;-2.5338,8.4751,0;

Duplicates CHEMBL5192566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p0.sdf

Formula	C₂₇H₂₄F₃N₇O₂
MW	535.53
InChIKey	WKSJMIBGQXXHNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	4.1652
PSA	90.1
MR	147.977
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.56813
PM7_Total_Energy_ev	-6928.61152
PM7_Electronic_Energy_ev	-64444.63474
PM7_Dipole_Debye	6.39991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	477.05
PM7_COSMO_Volue_cubic_ang	598.64
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.740778465679677
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-5-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)n2C)nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1n(nnc1c(=O)n2C)c1ccc(c(c1)C(F)(F)F)N1CCNCC1
InChI	1/C27H24F3N7O2/c1-35-21-6-3-16(17-4-8-23(39-2)32-15-17)13-19(21)25-24(26(35)38)33-34-37(25)18-5-7-22(20(14-18)27(28,29)30)36-11-9-31-10-12-36/h3-8,13-15,31H,9-12H2,1-2H3
InChI_3D	1S/C27H24F3N7O2/c1-35-21-6-3-16(17-4-8-23(39-2)32-15-17)13-19(21)25-24(26(35)38)33-34-37(25)18-5-7-22(20(14-18)27(28,29)30)36-11-9-31-10-12-36/h3-8,13-15,31H,9-12H2,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,21,22,23,24,7,8,9,10,11,14,12,13,15,16,19,18,17,20,27,37,38,39,32,28,29,30,33,34,31,35,36/E:(9,10)(11,12)(28,29,30)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;;s1d7;s2d9s10;s7;s8;s3d8;s4d12;s5d13;s12;d17;s6;s18;;;s21;s22;;;s13;s9d19;s18;d29;s14s17s30;s21s22;s15s20s25;s16s23s24;d20;s19s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:;-.8718,2.5031,0;.6689,3.5942,0;.8679,-.4978,0;-.0013,4.3433,0;-1.7371,3.0044,0;.8679,1.5134,0;1.962,4.751,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.2917,5.5002,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-1.2222,8.31,0;-2.5151,7.1533,0;-.5521,7.5609,0;-1.8449,6.4042,0;2.6037,-1.4989,0;-3.4707,4.0018,0;1.8427,7.1612,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;-2.2004,8.1025,0;2.6038,-.4989,0;-.8601,6.6043,0;4.341,-.4975,0;-3.4722,3.0018,0;.8936,7.476,0;2.7919,6.8463,0;2.1576,8.1103,0;-.4327,-.2506,0;-.4392,2.7537,0;.5136,3.1189,0;.8677,-.9978,0;-.4904,4.2395,0;-1.7371,3.5044,0;.8679,2.0134,0;2.4515,4.8527,0;-1.7351,.4992,0;-1.4089,8.7738,0;-.7976,8.574,0;-2.8246,6.7606,0;-2.9554,7.3902,0;-.2437,7.9545,0;-.1104,7.3265,0;-1.6609,5.9393,0;-2.2703,6.1414,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;-2.5338,8.4751,0;
Duplicates	CHEMBL5192566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p0.sdf