CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193668_s0 (106981)

Formula C₉H₁₂N₂

MW 148.21

InChIKey FKMPZHRHBYPYIZ-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 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 1.08

logP 1.5197

PSA 25.78

MR 44.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.55671

PM7_Total_Energy_ev -1639.91561

PM7_Electronic_Energy_ev -9219.57772

PM7_Dipole_Debye 0.77783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 189.33

PM7_COSMO_Volue_cubic_ang 191.93

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.339

PM7_Global_Hardness_ev 4.6695

PM7_Global_Softness_ev 0.2141556911874933

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.167375

PM7_Electrophilicity_ev 2.697867036085234

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

SMILES c1c(nc2c(n1)CC(C2)C)C

Canonical_SMILES C[C@H]1Cc2c(C1)nc(cn2)C

InChI 1/C9H12N2/c1-6-3-8-9(4-6)11-7(2)5-10-8/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C9H12N2/c1-6-3-8-9(4-6)11-7(2)5-10-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:9,8,5,6,1,7,4,2,3,10,11/rA:23cCCCCCCCCCNNHHHHHHHHHHHH/rB:;s2;d1;s2;s3;s5s6;s4;s7;s1d2;d3s4;s1;s5;s5;s6;s6;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;-.8653,-1.507,0;4.5862,.6675,0;.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;3.6574,-.8382,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;4.2516,1.039,0;4.9208,.2959,0;4.9578,1.0021,0;

Duplicates ChEBI193668_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193668_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193668_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193668_s0.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	FKMPZHRHBYPYIZ-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	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	1.08
logP	1.5197
PSA	25.78
MR	44.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.55671
PM7_Total_Energy_ev	-1639.91561
PM7_Electronic_Energy_ev	-9219.57772
PM7_Dipole_Debye	0.77783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	189.33
PM7_COSMO_Volue_cubic_ang	191.93
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.339
PM7_Global_Hardness_ev	4.6695
PM7_Global_Softness_ev	0.2141556911874933
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.167375
PM7_Electrophilicity_ev	2.697867036085234
OPENEYE_Name	(6~{S})-3,6-dimethyl-6,7-dihydro-5~{H}-cyclopenta[b]pyrazine
SMILES	c1c(nc2c(n1)CC(C2)C)C
Canonical_SMILES	C[C@H]1Cc2c(C1)nc(cn2)C
InChI	1/C9H12N2/c1-6-3-8-9(4-6)11-7(2)5-10-8/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C9H12N2/c1-6-3-8-9(4-6)11-7(2)5-10-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:9,8,5,6,1,7,4,2,3,10,11/rA:23cCCCCCCCCCNNHHHHHHHHHHHH/rB:;s2;d1;s2;s3;s5s6;s4;s7;s1d2;d3s4;s1;s5;s5;s6;s6;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;-.8653,-1.507,0;4.5862,.6675,0;.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;3.6574,-.8382,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;4.2516,1.039,0;4.9208,.2959,0;4.9578,1.0021,0;
Duplicates	ChEBI193668_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193668_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193668_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193668_s0.sdf