CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190698_p0 (2532947)

Formula C₂₅H₂₂FN₇O₂

MW 471.49

InChIKey GXCGOSVVBYIDOM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.2751

PSA 100.96

MR 138.031

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.234

PM7_Total_Energy_ev -5724.18447

PM7_Electronic_Energy_ev -50693.30727

PM7_Dipole_Debye 8.74892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 453.31

PM7_COSMO_Volue_cubic_ang 537.67

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.4394917712691773

OPENEYE_Name 1-(3-fluoro-4-piperazin-1-yl-phenyl)-8-(6-methoxy-3-pyridyl)-5~{H}-triazolo[4,5-c]quinolin-4-one

SMILES c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(c(c5)F)N6CCNCC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)F)N1CCNCC1

InChI 1/C25H22FN7O2/c1-35-22-7-3-16(14-28-22)15-2-5-20-18(12-15)24-23(25(34)29-20)30-31-33(24)17-4-6-21(19(26)13-17)32-10-8-27-9-11-32/h2-7,12-14,27H,8-11H2,1H3,(H,29,34)/f/h29H

InChI_3D 1S/C25H22FN7O2/c1-35-22-7-3-16(14-28-22)15-2-5-20-18(12-15)24-23(25(34)29-20)30-31-33(24)17-4-6-21(19(26)13-17)32-10-8-27-9-11-32/h2-7,12-14,27H,8-11H2,1H3,(H,29,34)

AuxInfo 1/1/N:25,1,2,3,4,5,6,21,22,23,24,7,8,9,10,11,13,12,16,14,15,19,18,17,20,35,31,26,30,27,28,32,29,33,34/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;;s1d7;s2d9s10;s7;s3d8;s4d12;s5;s8d15;s12;d17;s6;s18;;;s21;s22;;s9d19;s18;d27;s13s17s28;s14s20;s21s22;s15s23s24;d20;s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s30;s31;/rC:;-.8718,2.5031,0;.668,3.5984,0;.8679,-.4978,0;-.002,4.3408,0;-1.7371,3.0044,0;.8679,1.5134,0;1.9594,4.7573,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;1.7371,0,0;.3103,5.2963,0;1.2926,5.5094,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-.7293,7.7427,0;-2.0171,6.5803,0;-.0559,6.9965,0;-1.3437,5.8342,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;-1.7066,7.5308,0;-.3597,6.0386,0;4.341,-.4975,0;-3.4722,3.0018,0;1.6033,6.4599,0;-.4327,-.2506,0;-.4392,2.7537,0;.5127,3.1232,0;.8677,-.9978,0;-.4911,4.237,0;-1.7371,3.5044,0;.8679,2.0134,0;2.449,4.859,0;-1.7351,.4992,0;-.9181,8.2057,0;-.3059,8.0085,0;-2.3248,6.1862,0;-2.4585,6.8153,0;.2507,7.3915,0;.3868,6.764,0;-1.1576,5.3701,0;-1.7679,5.5695,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-2.0417,7.902,0;

Duplicates CHEMBL5190698_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p0.sdf

Formula	C₂₅H₂₂FN₇O₂
MW	471.49
InChIKey	GXCGOSVVBYIDOM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.2751
PSA	100.96
MR	138.031
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.234
PM7_Total_Energy_ev	-5724.18447
PM7_Electronic_Energy_ev	-50693.30727
PM7_Dipole_Debye	8.74892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	453.31
PM7_COSMO_Volue_cubic_ang	537.67
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.4394917712691773
OPENEYE_Name	1-(3-fluoro-4-piperazin-1-yl-phenyl)-8-(6-methoxy-3-pyridyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc2c(cc1c3ccc(nc3)OC)c4c(c(=O)[nH]2)nnn4c5ccc(c(c5)F)N6CCNCC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)F)N1CCNCC1
InChI	1/C25H22FN7O2/c1-35-22-7-3-16(14-28-22)15-2-5-20-18(12-15)24-23(25(34)29-20)30-31-33(24)17-4-6-21(19(26)13-17)32-10-8-27-9-11-32/h2-7,12-14,27H,8-11H2,1H3,(H,29,34)/f/h29H
InChI_3D	1S/C25H22FN7O2/c1-35-22-7-3-16(14-28-22)15-2-5-20-18(12-15)24-23(25(34)29-20)30-31-33(24)17-4-6-21(19(26)13-17)32-10-8-27-9-11-32/h2-7,12-14,27H,8-11H2,1H3,(H,29,34)
AuxInfo	1/1/N:25,1,2,3,4,5,6,21,22,23,24,7,8,9,10,11,13,12,16,14,15,19,18,17,20,35,31,26,30,27,28,32,29,33,34/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;;s1d7;s2d9s10;s7;s3d8;s4d12;s5;s8d15;s12;d17;s6;s18;;;s21;s22;;s9d19;s18;d27;s13s17s28;s14s20;s21s22;s15s23s24;d20;s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s30;s31;/rC:;-.8718,2.5031,0;.668,3.5984,0;.8679,-.4978,0;-.002,4.3408,0;-1.7371,3.0044,0;.8679,1.5134,0;1.9594,4.7573,0;-1.7373,.9992,0;0,1.0056,0;-.8675,1.5031,0;1.7358,1.0056,0;1.6472,3.8018,0;1.7371,0,0;.3103,5.2963,0;1.2926,5.5094,0;2.6012,1.5124,0;3.4726,1.0054,0;-2.6069,2.5005,0;3.4748,.0022,0;-.7293,7.7427,0;-2.0171,6.5803,0;-.0559,6.9965,0;-1.3437,5.8342,0;-3.4707,4.0018,0;-2.6114,1.4954,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;-1.7066,7.5308,0;-.3597,6.0386,0;4.341,-.4975,0;-3.4722,3.0018,0;1.6033,6.4599,0;-.4327,-.2506,0;-.4392,2.7537,0;.5127,3.1232,0;.8677,-.9978,0;-.4911,4.237,0;-1.7371,3.5044,0;.8679,2.0134,0;2.449,4.859,0;-1.7351,.4992,0;-.9181,8.2057,0;-.3059,8.0085,0;-2.3248,6.1862,0;-2.4585,6.8153,0;.2507,7.3915,0;.3868,6.764,0;-1.1576,5.3701,0;-1.7679,5.5695,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-2.0417,7.902,0;
Duplicates	CHEMBL5190698_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p0.sdf