CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187470 (2529394)

Formula C₁₅H₈F₅N₃

MW 325.25

InChIKey JGCVKBHQRRMZIJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.7434

PSA 37.81

MR 73.9997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.40525

PM7_Total_Energy_ev -4835.94093

PM7_Electronic_Energy_ev -27669.6148

PM7_Dipole_Debye 6.18789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -2.207

PM7_COSMO_Area_square_ang 303.76

PM7_COSMO_Volue_cubic_ang 329

PM7_Electron_Affinity_ev 2.207

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -5.711

PM7_Electronigativity_ev 5.711

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 4.654041238584475

OPENEYE_Name ~{N}-(3,4-difluorophenyl)-7-(trifluoromethyl)cinnolin-4-amine

SMILES c1cc(cc2c1c(cnn2)Nc3ccc(c(c3)F)F)C(F)(F)F

Canonical_SMILES Fc1ccc(cc1F)Nc1cnnc2c1ccc(c2)C(F)(F)F

InChI 1/C15H8F5N3/c16-11-4-2-9(6-12(11)17)22-14-7-21-23-13-5-8(15(18,19)20)1-3-10(13)14/h1-7H,(H,22,23)/f/h22H

InChI_3D 1S/C15H8F5N3/c16-11-4-2-9(6-12(11)17)22-14-7-21-23-13-5-8(15(18,19)20)1-3-10(13)14/h1-7H,(H,22,23)

AuxInfo 1/1/N:2,3,1,4,5,6,7,9,11,8,13,14,10,12,15,19,20,21,22,23,16,18,17/E:(18,19,20)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNNFFFFFHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s9;s7;s10d16;s11s12;s13;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s18;/rC:.8679,-.4978,0;;4.1205,-3.3741,0;4.9843,-3.878,0;.8679,1.5135,0;4.9904,-1.8728,0;3.4748,.0022,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;4.1191,-2.3741,0;2.6038,-.4989,0;5.8556,-3.3768,0;5.8631,-2.3716,0;-.8675,1.5032,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;6.7193,-3.8807,0;6.7299,-1.873,0;-1.365,.6357,0;-.37,2.3707,0;-1.7349,2.0007,0;.8677,-.9978,0;-.4327,-.2506,0;3.6871,-3.6234,0;4.9828,-4.378,0;.8679,2.0135,0;4.9897,-1.3728,0;3.9078,-.2479,0;2.1706,-1.7488,0;

Duplicates CHEMBL5187470

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187470.sdf

Formula	C₁₅H₈F₅N₃
MW	325.25
InChIKey	JGCVKBHQRRMZIJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.7434
PSA	37.81
MR	73.9997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.40525
PM7_Total_Energy_ev	-4835.94093
PM7_Electronic_Energy_ev	-27669.6148
PM7_Dipole_Debye	6.18789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-2.207
PM7_COSMO_Area_square_ang	303.76
PM7_COSMO_Volue_cubic_ang	329
PM7_Electron_Affinity_ev	2.207
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-5.711
PM7_Electronigativity_ev	5.711
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	4.654041238584475
OPENEYE_Name	~{N}-(3,4-difluorophenyl)-7-(trifluoromethyl)cinnolin-4-amine
SMILES	c1cc(cc2c1c(cnn2)Nc3ccc(c(c3)F)F)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1F)Nc1cnnc2c1ccc(c2)C(F)(F)F
InChI	1/C15H8F5N3/c16-11-4-2-9(6-12(11)17)22-14-7-21-23-13-5-8(15(18,19)20)1-3-10(13)14/h1-7H,(H,22,23)/f/h22H
InChI_3D	1S/C15H8F5N3/c16-11-4-2-9(6-12(11)17)22-14-7-21-23-13-5-8(15(18,19)20)1-3-10(13)14/h1-7H,(H,22,23)
AuxInfo	1/1/N:2,3,1,4,5,6,7,9,11,8,13,14,10,12,15,19,20,21,22,23,16,18,17/E:(18,19,20)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNNFFFFFHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s9;s7;s10d16;s11s12;s13;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s18;/rC:.8679,-.4978,0;;4.1205,-3.3741,0;4.9843,-3.878,0;.8679,1.5135,0;4.9904,-1.8728,0;3.4748,.0022,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;4.1191,-2.3741,0;2.6038,-.4989,0;5.8556,-3.3768,0;5.8631,-2.3716,0;-.8675,1.5032,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;6.7193,-3.8807,0;6.7299,-1.873,0;-1.365,.6357,0;-.37,2.3707,0;-1.7349,2.0007,0;.8677,-.9978,0;-.4327,-.2506,0;3.6871,-3.6234,0;4.9828,-4.378,0;.8679,2.0135,0;4.9897,-1.3728,0;3.9078,-.2479,0;2.1706,-1.7488,0;
Duplicates	CHEMBL5187470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187470.sdf