CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195090 (108286)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey KSGYMLDMYPAMFV-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 1.0651

PSA 41.46

MR 57.6427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.3685

PM7_Total_Energy_ev -2030.37897

PM7_Electronic_Energy_ev -11145.8511

PM7_Dipole_Debye 3.91287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 203.66

PM7_COSMO_Volue_cubic_ang 208.13

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.9019865055151373

OPENEYE_Name 3-phenyl-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES c1ccc(cc1)C2=NNC(=O)CC2

Canonical_SMILES O=C1CCC(=NN1)c1ccccc1

InChI 1/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;d7;s8s11;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;/rC:3.4724,-1.0112,0;2.6071,-1.5125,0;3.4767,-.0112,0;1.7373,-1.0087,0;2.6069,.4926,0;1.7327,-.0036,0;.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.9051,-1.2618,0;2.6071,-2.0125,0;3.9104,.2376,0;1.3047,-1.2594,0;2.609,.9926,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;0,2.5102,0;

Duplicates ChEBI195090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195090.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	KSGYMLDMYPAMFV-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	1.0651
PSA	41.46
MR	57.6427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.3685
PM7_Total_Energy_ev	-2030.37897
PM7_Electronic_Energy_ev	-11145.8511
PM7_Dipole_Debye	3.91287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	203.66
PM7_COSMO_Volue_cubic_ang	208.13
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.9019865055151373
OPENEYE_Name	3-phenyl-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1ccc(cc1)C2=NNC(=O)CC2
Canonical_SMILES	O=C1CCC(=NN1)c1ccccc1
InChI	1/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;d7;s8s11;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;/rC:3.4724,-1.0112,0;2.6071,-1.5125,0;3.4767,-.0112,0;1.7373,-1.0087,0;2.6069,.4926,0;1.7327,-.0036,0;.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.9051,-1.2618,0;2.6071,-2.0125,0;3.9104,.2376,0;1.3047,-1.2594,0;2.609,.9926,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;0,2.5102,0;
Duplicates	ChEBI195090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195090.sdf