CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194302 (2536905)

Formula C₁₅H₈F₃N₃

MW 287.25

InChIKey SXBWNYCFMIDFJM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 0

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 3.49

logP 4.2831

PSA 41.57

MR 73.9027

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.7335

PM7_Total_Energy_ev -3904.61861

PM7_Electronic_Energy_ev -24019.56775

PM7_Dipole_Debye 4.0756

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 265.77

PM7_COSMO_Volue_cubic_ang 293.9

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.8163276231263383

OPENEYE_Name 5-(trifluoromethyl)-3~{H}-pyrazolo[4,5-a]phenanthridine

SMILES c1ccc2c(c1)cnc3c2c4cn[nH]c4cc3C(F)(F)F

Canonical_SMILES FC(c1cc2[nH]ncc2c2c1ncc1c2cccc1)(F)F

InChI 1/C15H8F3N3/c16-15(17,18)11-5-12-10(7-20-21-12)13-9-4-2-1-3-8(9)6-19-14(11)13/h1-7H,(H,20,21)/f/h21H

InChI_3D 1S/C15H8F3N3/c16-15(17,18)11-5-12-10(7-20-21-12)13-9-4-2-1-3-8(9)6-19-14(11)13/h1-7H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,14,11,13,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNNNFFFHHHHHHHH/rB:d1;s1;s2;;;;d3s6;d4s8;s7;s9s10;d5;d11s12;s5d10;s12;d6s13;d7;s14s17;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,4.3301,0;2.5,.866,0;.0219,3.672,0;1.5,.866,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;1.5,4.3301,0;4,3.4641,0;3,1.732,0;-.0827,4.6665,0;.8309,5.0733,0;4,4.4641,0;4,2.4641,0;5,3.4641,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.75,.433,0;-.3497,3.3374,0;.9348,5.5623,0;

Duplicates CHEMBL5194302

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194302.sdf

Formula	C₁₅H₈F₃N₃
MW	287.25
InChIKey	SXBWNYCFMIDFJM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	0
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	3.49
logP	4.2831
PSA	41.57
MR	73.9027
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.7335
PM7_Total_Energy_ev	-3904.61861
PM7_Electronic_Energy_ev	-24019.56775
PM7_Dipole_Debye	4.0756
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	265.77
PM7_COSMO_Volue_cubic_ang	293.9
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.8163276231263383
OPENEYE_Name	5-(trifluoromethyl)-3~{H}-pyrazolo[4,5-a]phenanthridine
SMILES	c1ccc2c(c1)cnc3c2c4cn[nH]c4cc3C(F)(F)F
Canonical_SMILES	FC(c1cc2[nH]ncc2c2c1ncc1c2cccc1)(F)F
InChI	1/C15H8F3N3/c16-15(17,18)11-5-12-10(7-20-21-12)13-9-4-2-1-3-8(9)6-19-14(11)13/h1-7H,(H,20,21)/f/h21H
InChI_3D	1S/C15H8F3N3/c16-15(17,18)11-5-12-10(7-20-21-12)13-9-4-2-1-3-8(9)6-19-14(11)13/h1-7H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,14,11,13,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNNNFFFHHHHHHHH/rB:d1;s1;s2;;;;d3s6;d4s8;s7;s9s10;d5;d11s12;s5d10;s12;d6s13;d7;s14s17;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,4.3301,0;2.5,.866,0;.0219,3.672,0;1.5,.866,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;2.5,2.5981,0;1.5,4.3301,0;4,3.4641,0;3,1.732,0;-.0827,4.6665,0;.8309,5.0733,0;4,4.4641,0;4,2.4641,0;5,3.4641,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,4.7631,0;2.75,.433,0;-.3497,3.3374,0;.9348,5.5623,0;
Duplicates	CHEMBL5194302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194302.sdf