CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108149_t1 (8713)

Formula C₁₃H₁₀N₂O₂

MW 226.23

InChIKey FKQUPFQMHRISAR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 0.7807

PSA 65.98

MR 64.1975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.55358

PM7_Total_Energy_ev -2692.00846

PM7_Electronic_Energy_ev -15975.87304

PM7_Dipole_Debye 5.25629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 253.15

PM7_COSMO_Volue_cubic_ang 269.09

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.3260086533902324

OPENEYE_Name 4-(3-hydroxyprop-1-ynyl)-3-phenyl-1~{H}-pyridazin-6-one

SMILES C(#CCO)c1cc(=O)[nH]nc1c2ccccc2

Canonical_SMILES OCC#Cc1cc(=O)[nH]nc1c1ccccc1

InChI 1/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)/f/h14H

InChI_3D 1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)

AuxInfo 1/1/N:3,4,5,2,6,7,1,13,8,10,9,12,11,15,14,17,16/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;s2;d11;s12s14;d12;s13;s3;s4;s5;s6;s7;s8;s13;s13;s15;s17;/rC:.8674,-1.4976,0;.8674,-2.4976,0;4.3398,-1.5088,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;;.8674,-.4976,0;2.6001,-.5012,0;1.7348,0,0;0,1.0051,0;.8674,-3.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-4.4976,0;4.7725,-1.7594,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.4327,-.2506,0;1.3674,-3.4976,0;.3674,-3.4976,0;.8674,2.0126,0;1.3004,-4.7476,0;

Duplicates CHEMBL108149_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t1.sdf

Formula	C₁₃H₁₀N₂O₂
MW	226.23
InChIKey	FKQUPFQMHRISAR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	0.7807
PSA	65.98
MR	64.1975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.55358
PM7_Total_Energy_ev	-2692.00846
PM7_Electronic_Energy_ev	-15975.87304
PM7_Dipole_Debye	5.25629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	253.15
PM7_COSMO_Volue_cubic_ang	269.09
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.3260086533902324
OPENEYE_Name	4-(3-hydroxyprop-1-ynyl)-3-phenyl-1~{H}-pyridazin-6-one
SMILES	C(#CCO)c1cc(=O)[nH]nc1c2ccccc2
Canonical_SMILES	OCC#Cc1cc(=O)[nH]nc1c1ccccc1
InChI	1/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)/f/h14H
InChI_3D	1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)
AuxInfo	1/1/N:3,4,5,2,6,7,1,13,8,10,9,12,11,15,14,17,16/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;s2;d11;s12s14;d12;s13;s3;s4;s5;s6;s7;s8;s13;s13;s15;s17;/rC:.8674,-1.4976,0;.8674,-2.4976,0;4.3398,-1.5088,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;;.8674,-.4976,0;2.6001,-.5012,0;1.7348,0,0;0,1.0051,0;.8674,-3.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-4.4976,0;4.7725,-1.7594,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.4327,-.2506,0;1.3674,-3.4976,0;.3674,-3.4976,0;.8674,2.0126,0;1.3004,-4.7476,0;
Duplicates	CHEMBL108149_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t1.sdf