CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188981_p7 (2530997)

Formula C₂₅H₂₁F₃N₇O

MW 492.49

InChIKey BWLUIBQVJJSIJG-SEJWMABLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3604

PSA 96.31

MR 137.546

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.18363

PM7_Total_Energy_ev -6340.88611

PM7_Electronic_Energy_ev -56621.22435

PM7_Dipole_Debye 28.52273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 436.28

PM7_COSMO_Volue_cubic_ang 547.09

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 6.885

PM7_Global_Hardness_ev 3.4425

PM7_Global_Softness_ev 0.29048656499636893

PM7_Chemical_Potential_ev -7.4985

PM7_Electronigativity_ev 7.4985

PM7_Back_Donation_Energy_ev -0.860625

PM7_Electrophilicity_ev 8.166666993464052

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

SMILES c1cc(cnc1)c2ccc3c(c2)c4c(c(=O)[nH]3)nnn4c5ccc(c(c5)C(F)(F)F)N6CC[NH2+]CC6

Canonical_SMILES O=c1[nH]c2ccc(cc2c2c1nnn2c1ccc(c(c1)C(F)(F)F)N1CC[NH2+]CC1)c1cccnc1

InChI 1/C25H20F3N7O/c26-25(27,28)19-13-17(4-6-21(19)34-10-8-29-9-11-34)35-23-18-12-15(16-2-1-7-30-14-16)3-5-20(18)31-24(36)22(23)32-33-35/h1-7,12-14,29H,8-11H2,(H,31,36)/p+1/fC25H21F3N7O/h29,31H/q+1

InChI_3D 1S/C25H20F3N7O/c26-25(27,28)19-13-17(4-6-21(19)34-10-8-29-9-11-34)35-23-18-12-15(16-2-1-7-30-14-16)3-5-20(18)31-24(36)22(23)32-33-35/h1-7,12-14,29H,8-11H2,(H,31,36)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,9,21,22,23,24,7,8,10,11,12,15,13,14,16,17,19,18,20,25,34,35,36,31,26,30,27,28,32,29,33/E:(8,9)(10,11)(26,27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1;;s3d7;s2d10s11;s7;s8;s4d8;s5d13;s6d14;s13;d18;s19;;;s21;s22;s14;d9s10;s19;d27;s15s18s28;s16s20;s21s22;s17s23s24;d20;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s31;/rC:-2.6025,1.4956,0;-1.7328,1.0018,0;;.6689,3.5942,0;.8679,-.4978,0;-.0013,4.3433,0;.8679,1.5134,0;1.962,4.751,0;-2.6068,2.5007,0;-.8718,2.5083,0;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;3.4748,.0022,0;-2.5085,7.1459,0;-1.2156,8.3026,0;-1.8383,6.3968,0;-.5455,7.5535,0;1.8427,7.1612,0;-1.7415,3.0122,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;-2.2004,8.1025,0;-.8601,6.6043,0;4.341,-.4975,0;.8936,7.476,0;2.7919,6.8463,0;2.1576,8.1103,0;-3.034,1.2431,0;-1.7306,.5018,0;-.4327,-.2506,0;.5136,3.1189,0;.8677,-.9978,0;-.4904,4.2395,0;.8679,2.0134,0;2.4515,4.8527,0;-3.0416,2.7476,0;-.4392,2.7589,0;-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;2.6037,-.9989,0;-2.6955,8.1727,0;-2.2153,8.6023,0;

Duplicates CHEMBL5188981_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p7.sdf

Formula	C₂₅H₂₁F₃N₇O
MW	492.49
InChIKey	BWLUIBQVJJSIJG-SEJWMABLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3604
PSA	96.31
MR	137.546
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.18363
PM7_Total_Energy_ev	-6340.88611
PM7_Electronic_Energy_ev	-56621.22435
PM7_Dipole_Debye	28.52273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	436.28
PM7_COSMO_Volue_cubic_ang	547.09
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	6.885
PM7_Global_Hardness_ev	3.4425
PM7_Global_Softness_ev	0.29048656499636893
PM7_Chemical_Potential_ev	-7.4985
PM7_Electronigativity_ev	7.4985
PM7_Back_Donation_Energy_ev	-0.860625
PM7_Electrophilicity_ev	8.166666993464052
OPENEYE_Name	1-[4-piperazin-4-ium-1-yl-3-(trifluoromethyl)phenyl]-8-(3-pyridyl)-5~{H}-triazolo[4,5-c]quinolin-4-one
SMILES	c1cc(cnc1)c2ccc3c(c2)c4c(c(=O)[nH]3)nnn4c5ccc(c(c5)C(F)(F)F)N6CC[NH2+]CC6
Canonical_SMILES	O=c1[nH]c2ccc(cc2c2c1nnn2c1ccc(c(c1)C(F)(F)F)N1CC[NH2+]CC1)c1cccnc1
InChI	1/C25H20F3N7O/c26-25(27,28)19-13-17(4-6-21(19)34-10-8-29-9-11-34)35-23-18-12-15(16-2-1-7-30-14-16)3-5-20(18)31-24(36)22(23)32-33-35/h1-7,12-14,29H,8-11H2,(H,31,36)/p+1/fC25H21F3N7O/h29,31H/q+1
InChI_3D	1S/C25H20F3N7O/c26-25(27,28)19-13-17(4-6-21(19)34-10-8-29-9-11-34)35-23-18-12-15(16-2-1-7-30-14-16)3-5-20(18)31-24(36)22(23)32-33-35/h1-7,12-14,29H,8-11H2,(H,31,36)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,9,21,22,23,24,7,8,10,11,12,15,13,14,16,17,19,18,20,25,34,35,36,31,26,30,27,28,32,29,33/E:(8,9)(10,11)(26,27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1;;s3d7;s2d10s11;s7;s8;s4d8;s5d13;s6d14;s13;d18;s19;;;s21;s22;s14;d9s10;s19;d27;s15s18s28;s16s20;s21s22;s17s23s24;d20;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s31;/rC:-2.6025,1.4956,0;-1.7328,1.0018,0;;.6689,3.5942,0;.8679,-.4978,0;-.0013,4.3433,0;.8679,1.5134,0;1.962,4.751,0;-2.6068,2.5007,0;-.8718,2.5083,0;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;3.4748,.0022,0;-2.5085,7.1459,0;-1.2156,8.3026,0;-1.8383,6.3968,0;-.5455,7.5535,0;1.8427,7.1612,0;-1.7415,3.0122,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;-2.2004,8.1025,0;-.8601,6.6043,0;4.341,-.4975,0;.8936,7.476,0;2.7919,6.8463,0;2.1576,8.1103,0;-3.034,1.2431,0;-1.7306,.5018,0;-.4327,-.2506,0;.5136,3.1189,0;.8677,-.9978,0;-.4904,4.2395,0;.8679,2.0134,0;2.4515,4.8527,0;-3.0416,2.7476,0;-.4392,2.7589,0;-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;2.6037,-.9989,0;-2.6955,8.1727,0;-2.2153,8.6023,0;
Duplicates	CHEMBL5188981_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p7.sdf