CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183280_p7 (98105)

Formula C₇H₁₆N

MW 114.21

InChIKey KSMVBYPXNKCPAJ-GGMUOWPHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 0.807

PSA 27.64

MR 37.6141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.36154

PM7_Total_Energy_ev -1256.32542

PM7_Electronic_Energy_ev -7121.60325

PM7_Dipole_Debye 8.40857

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.837

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 164.69

PM7_COSMO_Volue_cubic_ang 168.81

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 14.837

PM7_Energy_Gap_ev 11.204

PM7_Global_Hardness_ev 5.602

PM7_Global_Softness_ev 0.1785076758300607

PM7_Chemical_Potential_ev -9.235

PM7_Electronigativity_ev 9.235

PM7_Back_Donation_Energy_ev -1.4005

PM7_Electrophilicity_ev 7.612033648696894

OPENEYE_Name (4-methylcyclohexyl)ammonium

SMILES C1CC(CCC1C)[NH3+]

Canonical_SMILES C[C@@H]1CC[C@@H](CC1)[NH3+]

InChI 1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/p+1/fC7H16N/h8H/q+1

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

AuxInfo 1/1/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI183280_p7;ChEBI195389

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p7.sdf

Formula	C₇H₁₆N
MW	114.21
InChIKey	KSMVBYPXNKCPAJ-GGMUOWPHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	0.807
PSA	27.64
MR	37.6141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.36154
PM7_Total_Energy_ev	-1256.32542
PM7_Electronic_Energy_ev	-7121.60325
PM7_Dipole_Debye	8.40857
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.837
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	164.69
PM7_COSMO_Volue_cubic_ang	168.81
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	14.837
PM7_Energy_Gap_ev	11.204
PM7_Global_Hardness_ev	5.602
PM7_Global_Softness_ev	0.1785076758300607
PM7_Chemical_Potential_ev	-9.235
PM7_Electronigativity_ev	9.235
PM7_Back_Donation_Energy_ev	-1.4005
PM7_Electrophilicity_ev	7.612033648696894
OPENEYE_Name	(4-methylcyclohexyl)ammonium
SMILES	C1CC(CCC1C)[NH3+]
Canonical_SMILES	C[C@@H]1CC[C@@H](CC1)[NH3+]
InChI	1/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/p+1/fC7H16N/h8H/q+1
InChI_3D	1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/p+1/t6-,7+
AuxInfo	1/1/N:7,1,2,3,4,5,6,8/E:(2,3)(4,5)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI183280_p7;ChEBI195389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183280_p7.sdf