CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104445 (4620)

Formula C₁₉H₁₅F₃N₂O

MW 344.34

InChIKey VPMLEKNJLRSAQI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

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 3.82

logP 4.8979

PSA 41.99

MR 90.3517

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.66194

PM7_Total_Energy_ev -4601.39849

PM7_Electronic_Energy_ev -32517.52179

PM7_Dipole_Debye 4.10062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 321.27

PM7_COSMO_Volue_cubic_ang 392.87

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.2183395127118644

OPENEYE_Name ~{N}-(5-isoquinolyl)-3-[4-(trifluoromethyl)phenyl]propanamide

SMILES c1cc2cnccc2c(c1)NC(=O)CCc3ccc(cc3)C(F)(F)F

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)CCc1ccc(cc1)C(F)(F)F

InChI 1/C19H15F3N2O/c20-19(21,22)15-7-4-13(5-8-15)6-9-18(25)24-17-3-1-2-14-12-23-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,24,25)/f/h24H

InChI_3D 1S/C19H15F3N2O/c20-19(21,22)15-7-4-13(5-8-15)6-9-18(25)24-17-3-1-2-14-12-23-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,24,25)

AuxInfo 1/1/N:1,2,7,3,4,17,5,6,18,8,9,10,13,11,14,12,15,16,19,23,24,25,20,21,22/E:(4,5)(7,8)(20,21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;s13;s16s17;s14;s9d10;s15s16;d16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s21;/rC:0,1.0089,0;.8707,1.5185,0;-.8575,-5.4987,0;.8775,-5.4968,0;-.8564,-6.5038,0;.8786,-6.502,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0095,-5.0002,0;.0116,-7.0106,0;.8707,-.4993,0;.0063,-2.0002,0;.0084,-4.0002,0;.0073,-3.0002,0;.0127,-8.0106,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.9873,-8.0117,0;1.0127,-8.0096,0;.0138,-9.0106,0;-.4338,1.2576,0;.8707,2.0185,0;-1.2904,-5.2485,0;1.3099,-5.2457,0;-1.2899,-6.753,0;1.3126,-6.7503,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.5084,-3.9997,0;-.4916,-4.0008,0;-.4927,-3.0008,0;.5073,-2.9997,0;1.305,-1.7488,0;

Duplicates CHEMBL104445

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104445.sdf

Formula	C₁₉H₁₅F₃N₂O
MW	344.34
InChIKey	VPMLEKNJLRSAQI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
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	3.82
logP	4.8979
PSA	41.99
MR	90.3517
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.66194
PM7_Total_Energy_ev	-4601.39849
PM7_Electronic_Energy_ev	-32517.52179
PM7_Dipole_Debye	4.10062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	321.27
PM7_COSMO_Volue_cubic_ang	392.87
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.2183395127118644
OPENEYE_Name	~{N}-(5-isoquinolyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc2cnccc2c(c1)NC(=O)CCc3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)CCc1ccc(cc1)C(F)(F)F
InChI	1/C19H15F3N2O/c20-19(21,22)15-7-4-13(5-8-15)6-9-18(25)24-17-3-1-2-14-12-23-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,24,25)/f/h24H
InChI_3D	1S/C19H15F3N2O/c20-19(21,22)15-7-4-13(5-8-15)6-9-18(25)24-17-3-1-2-14-12-23-11-10-16(14)17/h1-5,7-8,10-12H,6,9H2,(H,24,25)
AuxInfo	1/1/N:1,2,7,3,4,17,5,6,18,8,9,10,13,11,14,12,15,16,19,23,24,25,20,21,22/E:(4,5)(7,8)(20,21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;s13;s16s17;s14;s9d10;s15s16;d16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s21;/rC:0,1.0089,0;.8707,1.5185,0;-.8575,-5.4987,0;.8775,-5.4968,0;-.8564,-6.5038,0;.8786,-6.502,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.0095,-5.0002,0;.0116,-7.0106,0;.8707,-.4993,0;.0063,-2.0002,0;.0084,-4.0002,0;.0073,-3.0002,0;.0127,-8.0106,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.9873,-8.0117,0;1.0127,-8.0096,0;.0138,-9.0106,0;-.4338,1.2576,0;.8707,2.0185,0;-1.2904,-5.2485,0;1.3099,-5.2457,0;-1.2899,-6.753,0;1.3126,-6.7503,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;.5084,-3.9997,0;-.4916,-4.0008,0;-.4927,-3.0008,0;.5073,-2.9997,0;1.305,-1.7488,0;
Duplicates	CHEMBL104445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104445.sdf