CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177993_t0 (94195)

Formula C₇H₆N₂

MW 118.14

InChIKey RNVGIKWJGFOBOF-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 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.0459

PSA 25.78

MR 34.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.62105

PM7_Total_Energy_ev -1311.84538

PM7_Electronic_Energy_ev -6104.33453

PM7_Dipole_Debye 1.12686

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 147.57

PM7_COSMO_Volue_cubic_ang 141.47

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -5.402

PM7_Electronigativity_ev 5.402

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 3.257602589863809

OPENEYE_Name 7~{H}-cyclopenta[b]pyrazine

SMILES c1cnc2c(n1)C=CC2

Canonical_SMILES c1cnc2c(n1)C=CC2

InChI 1/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2

InChI_3D 1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2

AuxInfo 1/0/N:6,5,7,1,2,3,4,8,9/rA:15nCCCCCCCNNHHHHHH/rB:d1;;s3;s3;d5;s4s6;s1d3;s2d4;s1;s2;s5;s6;s7;s7;/rC:;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;.868,-.4979,0;.868,1.5137,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8483,-.7881,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates ChEBI177993_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t0.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	RNVGIKWJGFOBOF-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	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.0459
PSA	25.78
MR	34.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.62105
PM7_Total_Energy_ev	-1311.84538
PM7_Electronic_Energy_ev	-6104.33453
PM7_Dipole_Debye	1.12686
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	147.57
PM7_COSMO_Volue_cubic_ang	141.47
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-5.402
PM7_Electronigativity_ev	5.402
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	3.257602589863809
OPENEYE_Name	7~{H}-cyclopenta[b]pyrazine
SMILES	c1cnc2c(n1)C=CC2
Canonical_SMILES	c1cnc2c(n1)C=CC2
InChI	1/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2
InChI_3D	1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2
AuxInfo	1/0/N:6,5,7,1,2,3,4,8,9/rA:15nCCCCCCCNNHHHHHH/rB:d1;;s3;s3;d5;s4s6;s1d3;s2d4;s1;s2;s5;s6;s7;s7;/rC:;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;.868,-.4979,0;.868,1.5137,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8483,-.7881,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	ChEBI177993_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t0.sdf