CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106391 (6726)

Formula C₁₈H₁₄N₂O

MW 274.32

InChIKey ROZCFXSYSCPTOQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

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 3.49

logP 3.9597

PSA 41.99

MR 85.6677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.12485

PM7_Total_Energy_ev -3066.50477

PM7_Electronic_Energy_ev -20498.57531

PM7_Dipole_Debye 3.46568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 312.01

PM7_COSMO_Volue_cubic_ang 334.02

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.2253700321156162

OPENEYE_Name (~{E})-~{N}-(5-isoquinolyl)-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)Nc2cccc3c2ccnc3

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)/C=C/c1ccccc1

InChI 1/C18H14N2O/c21-18(10-9-14-5-2-1-3-6-14)20-17-8-4-7-15-13-19-12-11-16(15)17/h1-13H,(H,20,21)/f/h20H

InChI_3D 1S/C18H14N2O/c21-18(10-9-14-5-2-1-3-6-14)20-17-8-4-7-15-13-19-12-11-16(15)17/h1-13H,(H,20,21)/b10-9+

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,16,17,9,10,11,14,12,13,15,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5s11;s9d12;d6s7;d8s13;s14;w16;s17;s10d11;s15s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s17;s20;/rC:-.8549,-6.5115,0;.012,-6.0131,0;-1.723,-6.015,0;0,1.0089,0;.8707,1.5185,0;.011,-5.0079,0;-1.724,-5.0098,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.8571,-4.5011,0;.8707,-.4993,0;-.8581,-3.5011,0;.0073,-3.0002,0;.0063,-2.0002,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.8544,-7.0115,0;.445,-6.2633,0;-2.1553,-6.2661,0;-.4338,1.2576,0;.8707,2.0185,0;.4445,-4.7587,0;-2.158,-4.7615,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2914,-3.2516,0;.4406,-3.2498,0;1.305,-1.7488,0;

Duplicates CHEMBL106391

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106391.sdf

Formula	C₁₈H₁₄N₂O
MW	274.32
InChIKey	ROZCFXSYSCPTOQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
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	3.49
logP	3.9597
PSA	41.99
MR	85.6677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.12485
PM7_Total_Energy_ev	-3066.50477
PM7_Electronic_Energy_ev	-20498.57531
PM7_Dipole_Debye	3.46568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	312.01
PM7_COSMO_Volue_cubic_ang	334.02
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.2253700321156162
OPENEYE_Name	(~{E})-~{N}-(5-isoquinolyl)-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)Nc2cccc3c2ccnc3
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)/C=C/c1ccccc1
InChI	1/C18H14N2O/c21-18(10-9-14-5-2-1-3-6-14)20-17-8-4-7-15-13-19-12-11-16(15)17/h1-13H,(H,20,21)/f/h20H
InChI_3D	1S/C18H14N2O/c21-18(10-9-14-5-2-1-3-6-14)20-17-8-4-7-15-13-19-12-11-16(15)17/h1-13H,(H,20,21)/b10-9+
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,16,17,9,10,11,14,12,13,15,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5s11;s9d12;d6s7;d8s13;s14;w16;s17;s10d11;s15s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s17;s20;/rC:-.8549,-6.5115,0;.012,-6.0131,0;-1.723,-6.015,0;0,1.0089,0;.8707,1.5185,0;.011,-5.0079,0;-1.724,-5.0098,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.8571,-4.5011,0;.8707,-.4993,0;-.8581,-3.5011,0;.0073,-3.0002,0;.0063,-2.0002,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.8544,-7.0115,0;.445,-6.2633,0;-2.1553,-6.2661,0;-.4338,1.2576,0;.8707,2.0185,0;.4445,-4.7587,0;-2.158,-4.7615,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2914,-3.2516,0;.4406,-3.2498,0;1.305,-1.7488,0;
Duplicates	CHEMBL106391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106391.sdf