CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192599 (106156)

Formula C₉H₈N₂O

MW 160.18

InChIKey ZXMPSTMIJQZYLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 0.9335

PSA 34.89

MR 47.265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.52486

PM7_Total_Energy_ev -1880.32614

PM7_Electronic_Energy_ev -9936.35259

PM7_Dipole_Debye 2.73437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 185.2

PM7_COSMO_Volue_cubic_ang 186.13

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.992097820881226

OPENEYE_Name 2-methylphthalazin-1-one

SMILES c1ccc2c(c1)cnn(c2=O)C

Canonical_SMILES Cn1ncc2c(c1=O)cccc2

InChI 1/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3

InChI_3D 1S/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3

AuxInfo 1/0/N:9,1,2,3,4,7,5,6,8,10,11,12/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;d7;s8s9s10;d8;s1;s2;s3;s4;s7;s9;s9;s9;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;

Duplicates ChEBI192599

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192599.sdf

Formula	C₉H₈N₂O
MW	160.18
InChIKey	ZXMPSTMIJQZYLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	0.9335
PSA	34.89
MR	47.265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.52486
PM7_Total_Energy_ev	-1880.32614
PM7_Electronic_Energy_ev	-9936.35259
PM7_Dipole_Debye	2.73437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	185.2
PM7_COSMO_Volue_cubic_ang	186.13
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.992097820881226
OPENEYE_Name	2-methylphthalazin-1-one
SMILES	c1ccc2c(c1)cnn(c2=O)C
Canonical_SMILES	Cn1ncc2c(c1=O)cccc2
InChI	1/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3
InChI_3D	1S/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3
AuxInfo	1/0/N:9,1,2,3,4,7,5,6,8,10,11,12/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;d7;s8s9s10;d8;s1;s2;s3;s4;s7;s9;s9;s9;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;
Duplicates	ChEBI192599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192599.sdf