CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177993_t1 (94196)

Formula C₇H₆N₂

MW 118.14

InChIKey KEOWKZFSSBVUIW-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.5629

PSA 28.68

MR 36.0937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.9797

PM7_Total_Energy_ev -1311.34987

PM7_Electronic_Energy_ev -6126.01085

PM7_Dipole_Debye 4.52135

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 146.88

PM7_COSMO_Volue_cubic_ang 140.49

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 2.839199563972407

OPENEYE_Name 1~{H}-cyclopenta[b]pyrazine

SMILES c1c[nH]c-2cccc2n1

Canonical_SMILES c1c[nH]c2c(n1)ccc2

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

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

AuxInfo 1/0/N:6,7,5,2,1,4,3,9,8/rA:15nCCCCCCCNNHHHHHH/rB:d1;;s3;s3;d5;d4s6;s1d3;s2s4;s1;s2;s5;s6;s7;s9;/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;2.8483,1.7923,0;.868,2.0137,0;

Duplicates ChEBI177993_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t1.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	KEOWKZFSSBVUIW-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.5629
PSA	28.68
MR	36.0937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.9797
PM7_Total_Energy_ev	-1311.34987
PM7_Electronic_Energy_ev	-6126.01085
PM7_Dipole_Debye	4.52135
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	146.88
PM7_COSMO_Volue_cubic_ang	140.49
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	2.839199563972407
OPENEYE_Name	1~{H}-cyclopenta[b]pyrazine
SMILES	c1c[nH]c-2cccc2n1
Canonical_SMILES	c1c[nH]c2c(n1)ccc2
InChI	1/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-5,8H
InChI_3D	1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-5,8H
AuxInfo	1/0/N:6,7,5,2,1,4,3,9,8/rA:15nCCCCCCCNNHHHHHH/rB:d1;;s3;s3;d5;d4s6;s1d3;s2s4;s1;s2;s5;s6;s7;s9;/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;2.8483,1.7923,0;.868,2.0137,0;
Duplicates	ChEBI177993_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177993_t1.sdf