CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195510_s0 (108572)

Formula C₈H₁₈N

MW 128.24

InChIKey AUVPFHDQSZJPSZ-UJHXWPEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.1

logP 1.053

PSA 27.64

MR 42.4211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.62079

PM7_Total_Energy_ev -1406.30541

PM7_Electronic_Energy_ev -8410.8431

PM7_Dipole_Debye 10.39257

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.606

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 185.21

PM7_COSMO_Volue_cubic_ang 192.89

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 14.606

PM7_Energy_Gap_ev 10.921

PM7_Global_Hardness_ev 5.4605

PM7_Global_Softness_ev 0.1831334126911455

PM7_Chemical_Potential_ev -9.1455

PM7_Electronigativity_ev 9.1455

PM7_Back_Donation_Energy_ev -1.365125

PM7_Electrophilicity_ev 7.6586549079754604

OPENEYE_Name [(3~{S},5~{R})-3,5-dimethylcyclohexyl]ammonium

SMILES C1C(CC(CC1C)[NH3+])C

Canonical_SMILES C[C@@H]1C[C@H](C)C[C@@H](C1)[NH3+]

InChI 1/C8H17N/c1-6-3-7(2)5-8(9)4-6/h6-8H,3-5,9H2,1-2H3/p+1/fC8H18N/h9H/q+1

InChI_3D 1S/C8H17N/c1-6-3-7(2)5-8(9)4-6/h6-8H,3-5,9H2,1-2H3/p+1/t6-,7+,8-

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI195510_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195510_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195510_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195510_s0.sdf

Formula	C₈H₁₈N
MW	128.24
InChIKey	AUVPFHDQSZJPSZ-UJHXWPEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.1
logP	1.053
PSA	27.64
MR	42.4211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.62079
PM7_Total_Energy_ev	-1406.30541
PM7_Electronic_Energy_ev	-8410.8431
PM7_Dipole_Debye	10.39257
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.606
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	185.21
PM7_COSMO_Volue_cubic_ang	192.89
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	14.606
PM7_Energy_Gap_ev	10.921
PM7_Global_Hardness_ev	5.4605
PM7_Global_Softness_ev	0.1831334126911455
PM7_Chemical_Potential_ev	-9.1455
PM7_Electronigativity_ev	9.1455
PM7_Back_Donation_Energy_ev	-1.365125
PM7_Electrophilicity_ev	7.6586549079754604
OPENEYE_Name	[(3~{S},5~{R})-3,5-dimethylcyclohexyl]ammonium
SMILES	C1C(CC(CC1C)[NH3+])C
Canonical_SMILES	C[C@@H]1C[C@H](C)C[C@@H](C1)[NH3+]
InChI	1/C8H17N/c1-6-3-7(2)5-8(9)4-6/h6-8H,3-5,9H2,1-2H3/p+1/fC8H18N/h9H/q+1
InChI_3D	1S/C8H17N/c1-6-3-7(2)5-8(9)4-6/h6-8H,3-5,9H2,1-2H3/p+1/t6-,7+,8-
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI195510_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195510_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195510_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195510_s0.sdf