CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193615 (106926)

Formula C₇H₆N₂

MW 118.14

InChIKey QSLLFYVBWXWUQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.3343

PSA 17.3

MR 35.192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.53346

PM7_Total_Energy_ev -1311.93291

PM7_Electronic_Energy_ev -6154.88206

PM7_Dipole_Debye 2.20323

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 147.75

PM7_COSMO_Volue_cubic_ang 141.98

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.830288746058695

OPENEYE_Name pyrrolo[1,2-a]pyrazine

SMILES c1cc2cnccn2c1

Canonical_SMILES n1ccn2c(c1)ccc2

InChI 1/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H

InChI_3D 1S/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H

AuxInfo 1/0/N:1,2,6,3,7,5,4,8,9/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;d2;s4;;d6;d5s6;s3s4s7;s1;s2;s3;s5;s6;s7;/rC:3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;3.7858,-.5036,0;2.8483,-1.7939,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;

Duplicates ChEBI193615

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193615.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	QSLLFYVBWXWUQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.3343
PSA	17.3
MR	35.192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.53346
PM7_Total_Energy_ev	-1311.93291
PM7_Electronic_Energy_ev	-6154.88206
PM7_Dipole_Debye	2.20323
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	147.75
PM7_COSMO_Volue_cubic_ang	141.98
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.830288746058695
OPENEYE_Name	pyrrolo[1,2-a]pyrazine
SMILES	c1cc2cnccn2c1
Canonical_SMILES	n1ccn2c(c1)ccc2
InChI	1/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H
InChI_3D	1S/C7H6N2/c1-2-7-6-8-3-5-9(7)4-1/h1-6H
AuxInfo	1/0/N:1,2,6,3,7,5,4,8,9/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;d2;s4;;d6;d5s6;s3s4s7;s1;s2;s3;s5;s6;s7;/rC:3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;3.7858,-.5036,0;2.8483,-1.7939,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;
Duplicates	ChEBI193615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193615.sdf