CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198166 (2541079)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey IDZCNKOHIYYYFX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

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 2.34

logP 2.7237

PSA 58.89

MR 74.0147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.18471

PM7_Total_Energy_ev -2993.20652

PM7_Electronic_Energy_ev -19682.2674

PM7_Dipole_Debye 4.13677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 279.33

PM7_COSMO_Volue_cubic_ang 302.61

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.9530712909441235

OPENEYE_Name 3-methyl-4-[(5-methylbenzofuran-2-yl)methyl]-1~{H}-pyridazin-6-one

SMILES c1cc2c(cc1C)cc(o2)Cc3cc(=O)[nH]nc3C

Canonical_SMILES Cc1ccc2c(c1)cc(o2)Cc1cc(=O)[nH]nc1C

InChI 1/C15H14N2O2/c1-9-3-4-14-12(5-9)7-13(19-14)6-11-8-15(18)17-16-10(11)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14N2O2/c1-9-3-4-14-12(5-9)7-13(19-14)6-11-8-15(18)17-16-10(11)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:13,14,1,2,3,15,4,9,6,11,10,5,8,7,12,16,17,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;d9;s10;s9;s6;s11;s8s10;d11;s12s16;d12;s7s8;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:1.3711,-5.7834,0;1.879,-4.9153,0;-.1326,-4.9155,0;.0526,-3.0896,0;.364,-4.0474,0;.3653,-5.7834,0;1.371,-4.0474,0;.8674,-2.4976,0;;.8674,-.4976,0;1.7348,0,0;0,1.0051,0;-.1359,-6.6488,0;2.6001,-.5012,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;1.682,-3.0896,0;1.6198,-6.2171,0;2.379,-4.9153,0;-.6326,-4.9157,0;-.4229,-2.9352,0;-.4327,-.2506,0;.2968,-6.8994,0;-.5686,-6.3982,0;-.3865,-7.0814,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL5198166

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198166.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	IDZCNKOHIYYYFX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
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	2.34
logP	2.7237
PSA	58.89
MR	74.0147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.18471
PM7_Total_Energy_ev	-2993.20652
PM7_Electronic_Energy_ev	-19682.2674
PM7_Dipole_Debye	4.13677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	279.33
PM7_COSMO_Volue_cubic_ang	302.61
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.9530712909441235
OPENEYE_Name	3-methyl-4-[(5-methylbenzofuran-2-yl)methyl]-1~{H}-pyridazin-6-one
SMILES	c1cc2c(cc1C)cc(o2)Cc3cc(=O)[nH]nc3C
Canonical_SMILES	Cc1ccc2c(c1)cc(o2)Cc1cc(=O)[nH]nc1C
InChI	1/C15H14N2O2/c1-9-3-4-14-12(5-9)7-13(19-14)6-11-8-15(18)17-16-10(11)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14N2O2/c1-9-3-4-14-12(5-9)7-13(19-14)6-11-8-15(18)17-16-10(11)2/h3-5,7-8H,6H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:13,14,1,2,3,15,4,9,6,11,10,5,8,7,12,16,17,18,19/F:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;d9;s10;s9;s6;s11;s8s10;d11;s12s16;d12;s7s8;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:1.3711,-5.7834,0;1.879,-4.9153,0;-.1326,-4.9155,0;.0526,-3.0896,0;.364,-4.0474,0;.3653,-5.7834,0;1.371,-4.0474,0;.8674,-2.4976,0;;.8674,-.4976,0;1.7348,0,0;0,1.0051,0;-.1359,-6.6488,0;2.6001,-.5012,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;1.682,-3.0896,0;1.6198,-6.2171,0;2.379,-4.9153,0;-.6326,-4.9157,0;-.4229,-2.9352,0;-.4327,-.2506,0;.2968,-6.8994,0;-.5686,-6.3982,0;-.3865,-7.0814,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL5198166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198166.sdf