CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189080 (103335)

Formula C₈H₈N₂

MW 132.16

InChIKey NTURVSFTOYPGON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.0621

PSA 24.39

MR 48.5457

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.77982

PM7_Total_Energy_ev -1462.30392

PM7_Electronic_Energy_ev -7396.26561

PM7_Dipole_Debye 2.2823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 163.09

PM7_COSMO_Volue_cubic_ang 161.07

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 2.4035020100502513

OPENEYE_Name 1,2-dihydroquinazoline

SMILES c1ccc2c(c1)C=NCN2

Canonical_SMILES c1ccc2c(c1)C=NCN2

InChI 1/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,10H,6H2

InChI_3D 1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,10H,6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7s8;s6s8;s1;s2;s3;s4;s7;s8;s8;s10;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4748,.0023,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;3.6445,1.4777,0;3.966,.9214,0;2.5998,2.0123,0;

Duplicates ChEBI189080

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189080.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	NTURVSFTOYPGON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.0621
PSA	24.39
MR	48.5457
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.77982
PM7_Total_Energy_ev	-1462.30392
PM7_Electronic_Energy_ev	-7396.26561
PM7_Dipole_Debye	2.2823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	163.09
PM7_COSMO_Volue_cubic_ang	161.07
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	2.4035020100502513
OPENEYE_Name	1,2-dihydroquinazoline
SMILES	c1ccc2c(c1)C=NCN2
Canonical_SMILES	c1ccc2c(c1)C=NCN2
InChI	1/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,10H,6H2
InChI_3D	1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,10H,6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7s8;s6s8;s1;s2;s3;s4;s7;s8;s8;s10;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4748,.0023,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;3.6445,1.4777,0;3.966,.9214,0;2.5998,2.0123,0;
Duplicates	ChEBI189080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189080.sdf