CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100006_s0_p7 (6)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey XZYCPUFGPVSHSQ-YLKODNCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 1.1851

PSA 46.1

MR 62.9371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.93072

PM7_Total_Energy_ev -2514.09348

PM7_Electronic_Energy_ev -16689.85097

PM7_Dipole_Debye 15.7174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -3.481

PM7_COSMO_Area_square_ang 256.35

PM7_COSMO_Volue_cubic_ang 282.54

PM7_Electron_Affinity_ev 3.481

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.4555

PM7_Electronigativity_ev 7.4555

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 6.992638099131966

OPENEYE_Name [(1~{S})-2-(2,5-dimethoxy-3-methyl-phenyl)-1-methyl-ethyl]ammonium

SMILES c1c(c(c(cc1OC)CC(C)[NH3+])OC)C

Canonical_SMILES COc1cc(C)c(c(c1)C[C@@H]([NH3+])C)OC

InChI 1/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3/p+1/fC12H20NO2/h13H/q+1

InChI_3D 1S/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15/F:m/rA:35cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;;;;s4;s8s11;s12;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;3.47,2.995,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;

Duplicates CHEMBL100006_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	XZYCPUFGPVSHSQ-YLKODNCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	1.1851
PSA	46.1
MR	62.9371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.93072
PM7_Total_Energy_ev	-2514.09348
PM7_Electronic_Energy_ev	-16689.85097
PM7_Dipole_Debye	15.7174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-3.481
PM7_COSMO_Area_square_ang	256.35
PM7_COSMO_Volue_cubic_ang	282.54
PM7_Electron_Affinity_ev	3.481
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.4555
PM7_Electronigativity_ev	7.4555
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	6.992638099131966
OPENEYE_Name	[(1~{S})-2-(2,5-dimethoxy-3-methyl-phenyl)-1-methyl-ethyl]ammonium
SMILES	c1c(c(c(cc1OC)CC(C)[NH3+])OC)C
Canonical_SMILES	COc1cc(C)c(c(c1)C[C@@H]([NH3+])C)OC
InChI	1/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3/p+1/fC12H20NO2/h13H/q+1
InChI_3D	1S/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15/F:m/rA:35cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;;;;s4;s8s11;s12;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;3.47,2.995,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;
Duplicates	CHEMBL100006_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p7.sdf