CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190698_p7 (2532948)

Formula C₂₅H₂₃FN₇O₂

MW 472.5

InChIKey GXCGOSVVBYIDOM-NVXAOFKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.4893

PSA 105.54

MR 138.994

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.89041

PM7_Total_Energy_ev -5731.01148

PM7_Electronic_Energy_ev -51258.68318

PM7_Dipole_Debye 32.31473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.722

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 451.18

PM7_COSMO_Volue_cubic_ang 544.29

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 10.722

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -7.4385

PM7_Electronigativity_ev 7.4385

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 8.425655893101872

OPENEYE_Name 1-(3-fluoro-4-piperazin-4-ium-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)N6CC[NH2+]CC6

Canonical_SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)F)N1CC[NH2+]CC1

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)/p+1/fC25H23FN7O2/h27,29H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.0105,6.5729,0;-.7227,7.7353,0;-1.337,5.8268,0;-.0493,6.9892,0;-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;-2.3171,6.178,0;-2.4532,6.8054,0;-.9088,8.1994,0;-.2985,8,0;-1.1483,5.3638,0;-1.7605,5.5609,0;.2585,7.3833,0;.3921,6.7542,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-2.202,7.5989,0;-1.7237,8.0306,0;

Duplicates CHEMBL5190698_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p7.sdf

Formula	C₂₅H₂₃FN₇O₂
MW	472.5
InChIKey	GXCGOSVVBYIDOM-NVXAOFKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.4893
PSA	105.54
MR	138.994
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.89041
PM7_Total_Energy_ev	-5731.01148
PM7_Electronic_Energy_ev	-51258.68318
PM7_Dipole_Debye	32.31473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.722
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	451.18
PM7_COSMO_Volue_cubic_ang	544.29
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	10.722
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-7.4385
PM7_Electronigativity_ev	7.4385
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	8.425655893101872
OPENEYE_Name	1-(3-fluoro-4-piperazin-4-ium-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)N6CC[NH2+]CC6
Canonical_SMILES	COc1ccc(cn1)c1ccc2c(c1)c1c(c(=O)[nH]2)nnn1c1ccc(c(c1)F)N1CC[NH2+]CC1
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)/p+1/fC25H23FN7O2/h27,29H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.0105,6.5729,0;-.7227,7.7353,0;-1.337,5.8268,0;-.0493,6.9892,0;-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;-2.3171,6.178,0;-2.4532,6.8054,0;-.9088,8.1994,0;-.2985,8,0;-1.1483,5.3638,0;-1.7605,5.5609,0;.2585,7.3833,0;.3921,6.7542,0;-2.9707,4.0011,0;-3.9707,4.0026,0;-3.4699,4.5018,0;2.6037,-.9989,0;-2.202,7.5989,0;-1.7237,8.0306,0;
Duplicates	CHEMBL5190698_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190698_p7.sdf