CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179434_s0 (95430)

Formula C₈H₁₀N₂

MW 134.18

InChIKey YZEFQPIMXZVPKP-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 1

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 0.96

logP 1.5263

PSA 25.78

MR 39.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.07621

PM7_Total_Energy_ev -1489.72424

PM7_Electronic_Energy_ev -7883.87673

PM7_Dipole_Debye 1.2662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 169.91

PM7_COSMO_Volue_cubic_ang 169.7

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 2.8647779639715125

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

SMILES c1cnc2c(n1)CCC2C

Canonical_SMILES C[C@H]1CCc2c1nccn2

InChI 1/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3

InChI_3D 1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:8,6,5,1,2,7,3,4,9,10/rA:20cCCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s3;s5;s4s6;s7;s1d3;s2d4;s1;s2;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.287,-2.2319,0;.868,.5079,0;.868,-1.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;

Duplicates ChEBI179434_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179434_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179434_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179434_s0.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	YZEFQPIMXZVPKP-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	1
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	0.96
logP	1.5263
PSA	25.78
MR	39.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.07621
PM7_Total_Energy_ev	-1489.72424
PM7_Electronic_Energy_ev	-7883.87673
PM7_Dipole_Debye	1.2662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	169.91
PM7_COSMO_Volue_cubic_ang	169.7
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	2.8647779639715125
OPENEYE_Name	(5~{S})-5-methyl-6,7-dihydro-5~{H}-cyclopenta[b]pyrazine
SMILES	c1cnc2c(n1)CCC2C
Canonical_SMILES	C[C@H]1CCc2c1nccn2
InChI	1/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3
InChI_3D	1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:8,6,5,1,2,7,3,4,9,10/rA:20cCCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s3;s5;s4s6;s7;s1d3;s2d4;s1;s2;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.287,-2.2319,0;.868,.5079,0;.868,-1.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;
Duplicates	ChEBI179434_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179434_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179434_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179434_s0.sdf