CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36597 (11897)

Formula C₈H₆N₂

MW 130.15

InChIKey LFSXCDWNBUNEEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.97412

PM7_Total_Energy_ev -1434.64989

PM7_Electronic_Energy_ev -6931.82447

PM7_Dipole_Debye 5.6712

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 158.65

PM7_COSMO_Volue_cubic_ang 156.92

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.720455646128027

OPENEYE_Name phthalazine

SMILES c1ccc2cnncc2c1

Canonical_SMILES c1ccc2c(c1)cnnc2

InChI 1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H

InChI_3D 1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCCCCCCNNHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s1;s2;s3;s4;s5;s6;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;

Duplicates ChEBI36597

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36597.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	LFSXCDWNBUNEEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.97412
PM7_Total_Energy_ev	-1434.64989
PM7_Electronic_Energy_ev	-6931.82447
PM7_Dipole_Debye	5.6712
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	158.65
PM7_COSMO_Volue_cubic_ang	156.92
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.720455646128027
OPENEYE_Name	phthalazine
SMILES	c1ccc2cnncc2c1
Canonical_SMILES	c1ccc2c(c1)cnnc2
InChI	1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
InChI_3D	1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCCCCCCNNHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s1;s2;s3;s4;s5;s6;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;2.5999,1.0067,0;2.6037,-2.0046,0;
Duplicates	ChEBI36597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36597.sdf