CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107489_t1 (7997)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey VITDQTVWHHEYJJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 6

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 2.11

logP 1.5609

PSA 65.98

MR 73.8115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.74186

PM7_Total_Energy_ev -2992.11566

PM7_Electronic_Energy_ev -19684.89742

PM7_Dipole_Debye 4.39197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 278.34

PM7_COSMO_Volue_cubic_ang 317.12

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 3.3005262225577883

OPENEYE_Name 4-(5-hydroxypent-1-ynyl)-3-phenyl-1~{H}-pyridazin-6-one

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

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

InChI 1/C15H14N2O2/c18-10-6-2-5-9-13-11-14(19)16-17-15(13)12-7-3-1-4-8-12/h1,3-4,7-8,11,18H,2,6,10H2,(H,16,19)/f/h16H

InChI_3D 1S/C15H14N2O2/c18-10-6-2-5-9-13-11-14(19)16-17-15(13)12-7-3-1-4-8-12/h1,3-4,7-8,11,18H,2,6,10H2,(H,16,19)

AuxInfo 1/1/N:3,13,4,5,2,14,6,7,1,15,8,10,9,12,11,17,16,19,18/E:(3,4)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;s2;s13;s14;d11;s12s16;d12;s15;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s19;/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;.8674,-4.4976,0;.8674,-5.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-6.4976,0;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;1.3674,-4.4976,0;.3674,-4.4976,0;1.3674,-5.4976,0;.3674,-5.4976,0;.8674,2.0126,0;1.3004,-6.7476,0;

Duplicates CHEMBL107489_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107489_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107489_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107489_t1.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	VITDQTVWHHEYJJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	6
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	2.11
logP	1.5609
PSA	65.98
MR	73.8115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.74186
PM7_Total_Energy_ev	-2992.11566
PM7_Electronic_Energy_ev	-19684.89742
PM7_Dipole_Debye	4.39197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	278.34
PM7_COSMO_Volue_cubic_ang	317.12
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	3.3005262225577883
OPENEYE_Name	4-(5-hydroxypent-1-ynyl)-3-phenyl-1~{H}-pyridazin-6-one
SMILES	C(#CCCCO)c1cc(=O)[nH]nc1c2ccccc2
Canonical_SMILES	OCCCC#Cc1cc(=O)[nH]nc1c1ccccc1
InChI	1/C15H14N2O2/c18-10-6-2-5-9-13-11-14(19)16-17-15(13)12-7-3-1-4-8-12/h1,3-4,7-8,11,18H,2,6,10H2,(H,16,19)/f/h16H
InChI_3D	1S/C15H14N2O2/c18-10-6-2-5-9-13-11-14(19)16-17-15(13)12-7-3-1-4-8-12/h1,3-4,7-8,11,18H,2,6,10H2,(H,16,19)
AuxInfo	1/1/N:3,13,4,5,2,14,6,7,1,15,8,10,9,12,11,17,16,19,18/E:(3,4)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;s2;s13;s14;d11;s12s16;d12;s15;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s19;/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;.8674,-4.4976,0;.8674,-5.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-6.4976,0;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;1.3674,-4.4976,0;.3674,-4.4976,0;1.3674,-5.4976,0;.3674,-5.4976,0;.8674,2.0126,0;1.3004,-6.7476,0;
Duplicates	CHEMBL107489_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107489_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107489_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107489_t1.sdf