CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109262_t0 (9941)

Formula C₁₄H₁₀N₂O₂

MW 238.25

InChIKey IIQLYJDXBKXFTR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.1092

PSA 59.15

MR 67.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.14846

PM7_Total_Energy_ev -2814.76867

PM7_Electronic_Energy_ev -17812.97302

PM7_Dipole_Debye 6.13184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 253

PM7_COSMO_Volue_cubic_ang 278.79

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -5.4095

PM7_Electronigativity_ev 5.4095

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.6104491363355953

OPENEYE_Name 5-(2-furyl)-6-phenyl-pyridazin-3-ol

SMILES c1ccc(cc1)c2c(cc(nn2)O)c3ccco3

Canonical_SMILES Oc1nnc(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/h17H

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;d14s15;s9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/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;-1.2998,1.2513,0;

Duplicates CHEMBL109262_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t0.sdf

Formula	C₁₄H₁₀N₂O₂
MW	238.25
InChIKey	IIQLYJDXBKXFTR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.1092
PSA	59.15
MR	67.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.14846
PM7_Total_Energy_ev	-2814.76867
PM7_Electronic_Energy_ev	-17812.97302
PM7_Dipole_Debye	6.13184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	253
PM7_COSMO_Volue_cubic_ang	278.79
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-5.4095
PM7_Electronigativity_ev	5.4095
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.6104491363355953
OPENEYE_Name	5-(2-furyl)-6-phenyl-pyridazin-3-ol
SMILES	c1ccc(cc1)c2c(cc(nn2)O)c3ccco3
Canonical_SMILES	Oc1nnc(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/h17H
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;d14s15;s9s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/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;-1.2998,1.2513,0;
Duplicates	CHEMBL109262_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109262_t0.sdf