CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109262_t1 (9942)

Formula C₁₄H₁₀N₂O₂

MW 238.25

InChIKey IIQLYJDXBKXFTR-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

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 2.25

logP 2.6969

PSA 58.89

MR 67.9957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.88516

PM7_Total_Energy_ev -2815.25248

PM7_Electronic_Energy_ev -17888.08719

PM7_Dipole_Debye 4.28735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 251.37

PM7_COSMO_Volue_cubic_ang 277.96

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.380968923151048

OPENEYE_Name 4-(2-furyl)-3-phenyl-1~{H}-pyridazin-6-one

SMILES c1ccc(cc1)c2c(cc(=O)[nH]n2)c3ccco3

Canonical_SMILES O=c1[nH]nc(c(c1)c1ccco1)c1ccccc1

InChI 1/C14H10N2O2/c17-13-9-11(12-7-4-8-18-12)14(16-15-13)10-5-2-1-3-6-10/h1-9H,(H,15,17)/f/h15H

InChI_3D 1S/C14H10N2O2/c17-13-9-11(12-7-4-8-18-12)14(16-15-13)10-5-2-1-3-6-10/h1-9H,(H,15,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,13,14,12,16,15,18,17/E:(2,3)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;d4;d5s6;d8;s10s11;d7s11;s8;d12;s14s15;s9s13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;/rC:4.9888,-1.8847,0;4.1235,-2.386,0;4.9931,-.8847,0;.3659,-3.04,0;3.2537,-1.8822,0;4.1233,-.3809,0;.0577,-2.0871,0;;1.3658,-3.0388,0;3.2491,-.8771,0;.8674,-.4976,0;1.7348,0,0;.8674,-1.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.6795,-2.0889,0;-.8675,1.5026,0;5.4215,-2.1353,0;4.1235,-2.886,0;5.4268,-.6359,0;.0719,-3.4445,0;2.8211,-2.1329,0;4.1254,.1191,0;-.4178,-1.9325,0;-.4327,-.2506,0;1.6589,-3.4439,0;.8674,2.0126,0;

Duplicates CHEMBL109262_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t1.sdf

Formula	C₁₄H₁₀N₂O₂
MW	238.25
InChIKey	IIQLYJDXBKXFTR-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
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	2.25
logP	2.6969
PSA	58.89
MR	67.9957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.88516
PM7_Total_Energy_ev	-2815.25248
PM7_Electronic_Energy_ev	-17888.08719
PM7_Dipole_Debye	4.28735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	251.37
PM7_COSMO_Volue_cubic_ang	277.96
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.380968923151048
OPENEYE_Name	4-(2-furyl)-3-phenyl-1~{H}-pyridazin-6-one
SMILES	c1ccc(cc1)c2c(cc(=O)[nH]n2)c3ccco3
Canonical_SMILES	O=c1[nH]nc(c(c1)c1ccco1)c1ccccc1
InChI	1/C14H10N2O2/c17-13-9-11(12-7-4-8-18-12)14(16-15-13)10-5-2-1-3-6-10/h1-9H,(H,15,17)/f/h15H
InChI_3D	1S/C14H10N2O2/c17-13-9-11(12-7-4-8-18-12)14(16-15-13)10-5-2-1-3-6-10/h1-9H,(H,15,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,13,14,12,16,15,18,17/E:(2,3)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;d4;d5s6;d8;s10s11;d7s11;s8;d12;s14s15;s9s13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;/rC:4.9888,-1.8847,0;4.1235,-2.386,0;4.9931,-.8847,0;.3659,-3.04,0;3.2537,-1.8822,0;4.1233,-.3809,0;.0577,-2.0871,0;;1.3658,-3.0388,0;3.2491,-.8771,0;.8674,-.4976,0;1.7348,0,0;.8674,-1.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.6795,-2.0889,0;-.8675,1.5026,0;5.4215,-2.1353,0;4.1235,-2.886,0;5.4268,-.6359,0;.0719,-3.4445,0;2.8211,-2.1329,0;4.1254,.1191,0;-.4178,-1.9325,0;-.4327,-.2506,0;1.6589,-3.4439,0;.8674,2.0126,0;
Duplicates	CHEMBL109262_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t1.sdf