CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192291 (105924)

Formula C₉H₁₂N₂

MW 148.21

InChIKey AIKNQWWUQFXNAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

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 1.07

logP 1.5821

PSA 25.78

MR 44.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.16025

PM7_Total_Energy_ev -1640.0194

PM7_Electronic_Energy_ev -9212.99143

PM7_Dipole_Debye 0.12342

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 188.98

PM7_COSMO_Volue_cubic_ang 190.87

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.543051282051282

OPENEYE_Name 2,3-dimethyl-6,7-dihydro-5~{H}-cyclopenta[b]pyrazine

SMILES c12c(nc(c(n1)C)C)CCC2

Canonical_SMILES Cc1nc2CCCc2nc1C

InChI 1/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3

InChI_3D 1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3

AuxInfo 1/0/N:8,9,7,5,6,3,4,1,2,10,11/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s1;s2;s5s6;s3;s4;s1d3;s2d4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/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;-.8675,.4975,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;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;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;

Duplicates ChEBI192291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192291.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	AIKNQWWUQFXNAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
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	1.07
logP	1.5821
PSA	25.78
MR	44.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.16025
PM7_Total_Energy_ev	-1640.0194
PM7_Electronic_Energy_ev	-9212.99143
PM7_Dipole_Debye	0.12342
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	188.98
PM7_COSMO_Volue_cubic_ang	190.87
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.543051282051282
OPENEYE_Name	2,3-dimethyl-6,7-dihydro-5~{H}-cyclopenta[b]pyrazine
SMILES	c12c(nc(c(n1)C)C)CCC2
Canonical_SMILES	Cc1nc2CCCc2nc1C
InChI	1/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3
InChI_3D	1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3
AuxInfo	1/0/N:8,9,7,5,6,3,4,1,2,10,11/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s1;s2;s5s6;s3;s4;s1d3;s2d4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/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;-.8675,.4975,0;-.8653,-1.507,0;.868,.5079,0;.868,-1.5037,0;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;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;
Duplicates	ChEBI192291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192291.sdf