CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179433 (95429)

Formula C₈H₁₀N₂

MW 134.18

InChIKey XCZPDOCRSYZOBI-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 0

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 1.03

logP 1.3554

PSA 25.78

MR 39.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.56827

PM7_Total_Energy_ev -1490.0075

PM7_Electronic_Energy_ev -7876.92276

PM7_Dipole_Debye 1.44889

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 167.59

PM7_COSMO_Volue_cubic_ang 166.38

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 2.83557241959218

OPENEYE_Name 5,6,7,8-tetrahydroquinoxaline

SMILES c1cnc2c(n1)CCCC2

Canonical_SMILES C1CCc2c(C1)nccn2

InChI 1/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2

InChI_3D 1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2

AuxInfo 1/0/N:7,8,5,6,1,2,3,4,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s3;s4;s5;s6s7;s1d3;s2d4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;/rC:3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.9064,.2523,0;3.9078,-1.2536,0;.5458,.8902,0;1.19,.8902,0;1.1888,-1.887,0;.5468,-1.8868,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;

Duplicates ChEBI179433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179433.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	XCZPDOCRSYZOBI-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	0
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	1.03
logP	1.3554
PSA	25.78
MR	39.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.56827
PM7_Total_Energy_ev	-1490.0075
PM7_Electronic_Energy_ev	-7876.92276
PM7_Dipole_Debye	1.44889
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	167.59
PM7_COSMO_Volue_cubic_ang	166.38
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	2.83557241959218
OPENEYE_Name	5,6,7,8-tetrahydroquinoxaline
SMILES	c1cnc2c(n1)CCCC2
Canonical_SMILES	C1CCc2c(C1)nccn2
InChI	1/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
InChI_3D	1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
AuxInfo	1/0/N:7,8,5,6,1,2,3,4,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s3;s4;s5;s6s7;s1d3;s2d4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;/rC:3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.9064,.2523,0;3.9078,-1.2536,0;.5458,.8902,0;1.19,.8902,0;1.1888,-1.887,0;.5468,-1.8868,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;
Duplicates	ChEBI179433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179433.sdf