CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192566_p7 (2534967)

Formula C₂₇H₂₅F₃N₇O₂

MW 536.54

InChIKey WKSJMIBGQXXHNL-PWKOUCNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 4.3794

PSA 94.68

MR 148.939

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.78579

PM7_Total_Energy_ev -6935.53698

PM7_Electronic_Energy_ev -65116.60983

PM7_Dipole_Debye 29.10127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 477.9

PM7_COSMO_Volue_cubic_ang 602.6

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 6.61

PM7_Global_Hardness_ev 3.305

PM7_Global_Softness_ev 0.30257186081694404

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.82625

PM7_Electrophilicity_ev 8.1861930408472

OPENEYE_Name 8-(6-methoxy-3-pyridyl)-5-methyl-1-[4-piperazin-4-ium-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)N6CC[NH2+]CC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1n(nnc1c(=O)n2C)c1ccc(c(c1)C(F)(F)F)N1CC[NH2+]CC1

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/p+1/fC27H25F3N7O2/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.5085,7.1459,0;-1.2156,8.3026,0;-1.8383,6.3968,0;-.5455,7.5535,0;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;-2.8168,6.7523,0;-2.9501,7.3804,0;-1.3997,8.7675,0;-.7902,8.5654,0;-1.6517,5.933,0;-2.263,6.1328,0;-.236,7.9463,0;-.1052,7.3166,0;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;-2.6955,8.1727,0;-2.2153,8.6023,0;

Duplicates CHEMBL5192566_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p7.sdf

Formula	C₂₇H₂₅F₃N₇O₂
MW	536.54
InChIKey	WKSJMIBGQXXHNL-PWKOUCNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	4.3794
PSA	94.68
MR	148.939
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.78579
PM7_Total_Energy_ev	-6935.53698
PM7_Electronic_Energy_ev	-65116.60983
PM7_Dipole_Debye	29.10127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	477.9
PM7_COSMO_Volue_cubic_ang	602.6
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	6.61
PM7_Global_Hardness_ev	3.305
PM7_Global_Softness_ev	0.30257186081694404
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.82625
PM7_Electrophilicity_ev	8.1861930408472
OPENEYE_Name	8-(6-methoxy-3-pyridyl)-5-methyl-1-[4-piperazin-4-ium-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)N6CC[NH2+]CC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1n(nnc1c(=O)n2C)c1ccc(c(c1)C(F)(F)F)N1CC[NH2+]CC1
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/p+1/fC27H25F3N7O2/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.5085,7.1459,0;-1.2156,8.3026,0;-1.8383,6.3968,0;-.5455,7.5535,0;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;-2.8168,6.7523,0;-2.9501,7.3804,0;-1.3997,8.7675,0;-.7902,8.5654,0;-1.6517,5.933,0;-2.263,6.1328,0;-.236,7.9463,0;-.1052,7.3166,0;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;-2.6955,8.1727,0;-2.2153,8.6023,0;
Duplicates	CHEMBL5192566_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192566_p7.sdf