CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191805 (2534143)

Formula C₁₉H₁₆N₂O₂

MW 304.35

InChIKey CKMSPKVRKZDILM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 1.4361

PSA 54.98

MR 90.6177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.50899

PM7_Total_Energy_ev -3511.09671

PM7_Electronic_Energy_ev -25276.27177

PM7_Dipole_Debye 2.89516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 334.15

PM7_COSMO_Volue_cubic_ang 368.21

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.308361552487627

OPENEYE_Name (3~{Z},6~{Z})-3,6-dibenzylidene-5-methoxy-pyrazin-2-one

SMILES c1ccc(cc1)C=c2c(=O)[nH]c(=Cc3ccccc3)c(n2)OC

Canonical_SMILES COc1n/c(=Cc2ccccc2)/c(=O)[nH]/c/1=Cc1ccccc1

InChI 1/C19H16N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H16N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,22)/b16-12-,17-13-

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,16,15,21,20,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s13;s11w13;s12w14;;s13d15;s14s16;d16;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s19;s19;s21;/rC:2.596,-3.5116,0;-.8783,5.263,0;1.7292,-3.0129,0;3.4642,-3.0153,0;-.0094,4.768,0;-1.7444,4.763,0;1.7305,-2.0077,0;3.4655,-2.0101,0;-.0065,3.7628,0;-1.7415,3.7578,0;2.5987,-1.5012,0;-.8725,3.2526,0;1.7348,0,0;0,1.0051,0;;1.7348,1.0051,0;2.6001,-.5012,0;-.8675,1.5026,0;-2.381,-.3783,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-1.5143,-.8771,0;2.5953,-4.0116,0;-.8798,5.763,0;1.2962,-3.2629,0;3.8965,-3.2665,0;.4225,5.0199,0;-2.1778,5.0124,0;1.2971,-1.7584,0;3.8996,-1.762,0;.428,3.5153,0;-2.1745,3.5078,0;3.0335,-.2518,0;-1.2998,1.2513,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;.8674,2.0126,0;

Duplicates CHEMBL5191805

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191805.sdf

Formula	C₁₉H₁₆N₂O₂
MW	304.35
InChIKey	CKMSPKVRKZDILM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	1.4361
PSA	54.98
MR	90.6177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.50899
PM7_Total_Energy_ev	-3511.09671
PM7_Electronic_Energy_ev	-25276.27177
PM7_Dipole_Debye	2.89516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	334.15
PM7_COSMO_Volue_cubic_ang	368.21
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.308361552487627
OPENEYE_Name	(3~{Z},6~{Z})-3,6-dibenzylidene-5-methoxy-pyrazin-2-one
SMILES	c1ccc(cc1)C=c2c(=O)[nH]c(=Cc3ccccc3)c(n2)OC
Canonical_SMILES	COc1n/c(=Cc2ccccc2)/c(=O)[nH]/c/1=Cc1ccccc1
InChI	1/C19H16N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H16N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,22)/b16-12-,17-13-
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,16,15,21,20,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s13;s11w13;s12w14;;s13d15;s14s16;d16;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s19;s19;s21;/rC:2.596,-3.5116,0;-.8783,5.263,0;1.7292,-3.0129,0;3.4642,-3.0153,0;-.0094,4.768,0;-1.7444,4.763,0;1.7305,-2.0077,0;3.4655,-2.0101,0;-.0065,3.7628,0;-1.7415,3.7578,0;2.5987,-1.5012,0;-.8725,3.2526,0;1.7348,0,0;0,1.0051,0;;1.7348,1.0051,0;2.6001,-.5012,0;-.8675,1.5026,0;-2.381,-.3783,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-1.5143,-.8771,0;2.5953,-4.0116,0;-.8798,5.763,0;1.2962,-3.2629,0;3.8965,-3.2665,0;.4225,5.0199,0;-2.1778,5.0124,0;1.2971,-1.7584,0;3.8996,-1.762,0;.428,3.5153,0;-2.1745,3.5078,0;3.0335,-.2518,0;-1.2998,1.2513,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;.8674,2.0126,0;
Duplicates	CHEMBL5191805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191805.sdf