CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188981_p0 (2530996)

Formula C₂₅H₂₀F₃N₇O

MW 491.48

InChIKey BWLUIBQVJJSIJG-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.1462

PSA 91.73

MR 136.583

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.21701

PM7_Total_Energy_ev -6333.97801

PM7_Electronic_Energy_ev -55857.00053

PM7_Dipole_Debye 5.97941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 435.62

PM7_COSMO_Volue_cubic_ang 554.47

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.884713916834339

OPENEYE_Name 1-[4-piperazin-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)N6CCNCC6

Canonical_SMILES O=c1[nH]c2ccc(cc2c2c1nnn2c1ccc(c(c1)C(F)(F)F)N1CCNCC1)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)/f/h31H

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)

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:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHH/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;/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;-1.2222,8.31,0;-2.5151,7.1533,0;-.5521,7.5609,0;-1.8449,6.4042,0;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;-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;2.6037,-.9989,0;-2.5338,8.4751,0;

Duplicates CHEMBL5188981_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p0.sdf

Formula	C₂₅H₂₀F₃N₇O
MW	491.48
InChIKey	BWLUIBQVJJSIJG-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.1462
PSA	91.73
MR	136.583
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.21701
PM7_Total_Energy_ev	-6333.97801
PM7_Electronic_Energy_ev	-55857.00053
PM7_Dipole_Debye	5.97941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	435.62
PM7_COSMO_Volue_cubic_ang	554.47
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.884713916834339
OPENEYE_Name	1-[4-piperazin-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)N6CCNCC6
Canonical_SMILES	O=c1[nH]c2ccc(cc2c2c1nnn2c1ccc(c(c1)C(F)(F)F)N1CCNCC1)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)/f/h31H
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)
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:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHH/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;/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;-1.2222,8.31,0;-2.5151,7.1533,0;-.5521,7.5609,0;-1.8449,6.4042,0;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;-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;2.6037,-.9989,0;-2.5338,8.4751,0;
Duplicates	CHEMBL5188981_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188981_p0.sdf