CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195500_s0 (108565)

Formula C₆H₁₄NO

MW 116.18

InChIKey PQMCFTMVQORYJC-NMUYMVPUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP -0.4682

PSA 47.87

MR 33.9689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.18776

PM7_Total_Energy_ev -1401.68971

PM7_Electronic_Energy_ev -7285.54148

PM7_Dipole_Debye 6.50607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.983

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 157.37

PM7_COSMO_Volue_cubic_ang 158.57

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 14.983

PM7_Energy_Gap_ev 11.324

PM7_Global_Hardness_ev 5.662

PM7_Global_Softness_ev 0.17661603673613563

PM7_Chemical_Potential_ev -9.321

PM7_Electronigativity_ev 9.321

PM7_Back_Donation_Energy_ev -1.4155

PM7_Electrophilicity_ev 7.672292564464853

OPENEYE_Name [(1~{R},2~{R})-2-hydroxycyclohexyl]ammonium

SMILES C1CCC(C(C1)[NH3+])O

Canonical_SMILES O[C@@H]1CCCC[C@H]1[NH3+]

InChI 1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/p+1/fC6H14NO/h7H/q+1

InChI_3D 1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/p+1/t5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:22cCCCCCCN+OHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;.3221,2.3928,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.9574,3.8189,0;

Duplicates ChEBI195500_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195500_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195500_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195500_s0.sdf

Formula	C₆H₁₄NO
MW	116.18
InChIKey	PQMCFTMVQORYJC-NMUYMVPUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	-0.4682
PSA	47.87
MR	33.9689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.18776
PM7_Total_Energy_ev	-1401.68971
PM7_Electronic_Energy_ev	-7285.54148
PM7_Dipole_Debye	6.50607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.983
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	157.37
PM7_COSMO_Volue_cubic_ang	158.57
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	14.983
PM7_Energy_Gap_ev	11.324
PM7_Global_Hardness_ev	5.662
PM7_Global_Softness_ev	0.17661603673613563
PM7_Chemical_Potential_ev	-9.321
PM7_Electronigativity_ev	9.321
PM7_Back_Donation_Energy_ev	-1.4155
PM7_Electrophilicity_ev	7.672292564464853
OPENEYE_Name	[(1~{R},2~{R})-2-hydroxycyclohexyl]ammonium
SMILES	C1CCC(C(C1)[NH3+])O
Canonical_SMILES	O[C@@H]1CCCC[C@H]1[NH3+]
InChI	1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/p+1/fC6H14NO/h7H/q+1
InChI_3D	1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/p+1/t5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:22cCCCCCCN+OHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;.3221,2.3928,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.9574,3.8189,0;
Duplicates	ChEBI195500_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195500_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195500_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195500_s0.sdf