CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183280_p0 (98104)

Formula C₇H₁₅N

MW 113.2

InChIKey KSMVBYPXNKCPAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.2241

PSA 26.02

MR 36.3564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.32366

PM7_Total_Energy_ev -1249.27795

PM7_Electronic_Energy_ev -6886.519

PM7_Dipole_Debye 2.13624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev 3.705

PM7_COSMO_Area_square_ang 162.39

PM7_COSMO_Volue_cubic_ang 166.35

PM7_Electron_Affinity_ev -3.705

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 13.121

PM7_Global_Hardness_ev 6.5605

PM7_Global_Softness_ev 0.1524274064476793

PM7_Chemical_Potential_ev -2.8555

PM7_Electronigativity_ev 2.8555

PM7_Back_Donation_Energy_ev -1.640125

PM7_Electrophilicity_ev 0.6214374094962274

OPENEYE_Name 4-methylcyclohexanamine

SMILES C1CC(CCC1C)N

Canonical_SMILES C[C@@H]1CC[C@@H](CC1)N

InChI 1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3

InChI_3D 1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7+

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;1.1275,3.3488,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.9574,3.8189,0;1.6197,3.261,0;

Duplicates ChEBI183280_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p0.sdf

Formula	C₇H₁₅N
MW	113.2
InChIKey	KSMVBYPXNKCPAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.2241
PSA	26.02
MR	36.3564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.32366
PM7_Total_Energy_ev	-1249.27795
PM7_Electronic_Energy_ev	-6886.519
PM7_Dipole_Debye	2.13624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	3.705
PM7_COSMO_Area_square_ang	162.39
PM7_COSMO_Volue_cubic_ang	166.35
PM7_Electron_Affinity_ev	-3.705
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	13.121
PM7_Global_Hardness_ev	6.5605
PM7_Global_Softness_ev	0.1524274064476793
PM7_Chemical_Potential_ev	-2.8555
PM7_Electronigativity_ev	2.8555
PM7_Back_Donation_Energy_ev	-1.640125
PM7_Electrophilicity_ev	0.6214374094962274
OPENEYE_Name	4-methylcyclohexanamine
SMILES	C1CC(CCC1C)N
Canonical_SMILES	C[C@@H]1CC[C@@H](CC1)N
InChI	1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3
InChI_3D	1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7+
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;1.1275,3.3488,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.9574,3.8189,0;1.6197,3.261,0;
Duplicates	ChEBI183280_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p0.sdf