CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102781 (2897)

Formula C₉H₂₀NO

MW 158.26

InChIKey YVFNMIFOQCYHSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.9961

PSA 20.23

MR 46.7992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.23378

PM7_Total_Energy_ev -1851.01092

PM7_Electronic_Energy_ev -11895.66393

PM7_Dipole_Debye 4.67307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.396

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 201.54

PM7_COSMO_Volue_cubic_ang 224.92

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 14.396

PM7_Energy_Gap_ev 10.498

PM7_Global_Hardness_ev 5.249

PM7_Global_Softness_ev 0.19051247856734616

PM7_Chemical_Potential_ev -9.147

PM7_Electronigativity_ev 9.147

PM7_Back_Donation_Energy_ev -1.31225

PM7_Electrophilicity_ev 7.9698617831968

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

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

Canonical_SMILES O[C@@H]1CCCC[C@H]1[N+](C)(C)C

InChI 1/C9H20NO/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/q+1

InChI_3D 1S/C9H20NO/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/q+1/t8-,9-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)/CRV:10+1/rA:31cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s5s7s8s9;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4108,2.7991,0;1.8182,4.0831,0;.5342,3.4905,0;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;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;.3613,3.0213,0;.707,3.9597,0;.065,3.6634,0;-1.6197,3.261,0;

Duplicates CHEMBL102781;CHEMBL104207_s0;CHEMBL120566_m2_s0;CHEMBL318178

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102781.sdf

Formula	C₉H₂₀NO
MW	158.26
InChIKey	YVFNMIFOQCYHSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.9961
PSA	20.23
MR	46.7992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.23378
PM7_Total_Energy_ev	-1851.01092
PM7_Electronic_Energy_ev	-11895.66393
PM7_Dipole_Debye	4.67307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.396
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	201.54
PM7_COSMO_Volue_cubic_ang	224.92
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	14.396
PM7_Energy_Gap_ev	10.498
PM7_Global_Hardness_ev	5.249
PM7_Global_Softness_ev	0.19051247856734616
PM7_Chemical_Potential_ev	-9.147
PM7_Electronigativity_ev	9.147
PM7_Back_Donation_Energy_ev	-1.31225
PM7_Electrophilicity_ev	7.9698617831968
OPENEYE_Name	[(1~{R},2~{R})-2-hydroxycyclohexyl]-trimethyl-ammonium
SMILES	C1CCC(C(C1)[N+](C)(C)C)O
Canonical_SMILES	O[C@@H]1CCCC[C@H]1[N+](C)(C)C
InChI	1/C9H20NO/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/q+1
InChI_3D	1S/C9H20NO/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/q+1/t8-,9-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/E:(1,2,3)/CRV:10+1/rA:31cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s5s7s8s9;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4108,2.7991,0;1.8182,4.0831,0;.5342,3.4905,0;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;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;.3613,3.0213,0;.707,3.9597,0;.065,3.6634,0;-1.6197,3.261,0;
Duplicates	CHEMBL102781;CHEMBL104207_s0;CHEMBL120566_m2_s0;CHEMBL318178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102781.sdf