CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179435 (95431)

Formula C₈H₁₀N₂

MW 134.18

InChIKey IMZGQUVGVWTFFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

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 0.77

logP 1.2737

PSA 25.78

MR 39.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.29402

PM7_Total_Energy_ev -1489.89354

PM7_Electronic_Energy_ev -7804.25142

PM7_Dipole_Debye 0.6996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 172.47

PM7_COSMO_Volue_cubic_ang 169.85

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.339

PM7_Global_Hardness_ev 4.6695

PM7_Global_Softness_ev 0.2141556911874933

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.167375

PM7_Electrophilicity_ev 2.7356216136631333

OPENEYE_Name 3-methyl-6,7-dihydro-5~{H}-cyclopenta[b]pyrazine

SMILES c1c(nc2c(n1)CCC2)C

Canonical_SMILES Cc1cnc2c(n1)CCC2

InChI 1/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3

InChI_3D 1S/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3

AuxInfo 1/0/N:8,7,5,6,1,4,2,3,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;s2;d1;s2;s3;s5s6;s4;s1d2;d3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;

Duplicates ChEBI179435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179435.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	IMZGQUVGVWTFFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
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	0.77
logP	1.2737
PSA	25.78
MR	39.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.29402
PM7_Total_Energy_ev	-1489.89354
PM7_Electronic_Energy_ev	-7804.25142
PM7_Dipole_Debye	0.6996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	172.47
PM7_COSMO_Volue_cubic_ang	169.85
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.339
PM7_Global_Hardness_ev	4.6695
PM7_Global_Softness_ev	0.2141556911874933
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.167375
PM7_Electrophilicity_ev	2.7356216136631333
OPENEYE_Name	3-methyl-6,7-dihydro-5~{H}-cyclopenta[b]pyrazine
SMILES	c1c(nc2c(n1)CCC2)C
Canonical_SMILES	Cc1cnc2c(n1)CCC2
InChI	1/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3
InChI_3D	1S/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3
AuxInfo	1/0/N:8,7,5,6,1,4,2,3,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;s2;d1;s2;s3;s5s6;s4;s1d2;d3s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;
Duplicates	ChEBI179435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179435.sdf