CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100531_p7 (548)

Formula C₁₂H₂₀NO₃

MW 226.29

InChIKey OTXANOLOOUNVSR-BNYCBDBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 0.4481

PSA 44.3

MR 64.5574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.00381

PM7_Total_Energy_ev -2808.26824

PM7_Electronic_Energy_ev -18388.91291

PM7_Dipole_Debye 18.39698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.61

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 275.14

PM7_COSMO_Volue_cubic_ang 294.75

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.61

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -7.8105

PM7_Electronigativity_ev 7.8105

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 8.027886596920647

OPENEYE_Name methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]ammonium

SMILES c1c(cc(c(c1OC)OC)OC)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1cc(OC)c(c(c1)OC)OC

InChI 1/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1/fC12H20NO3/h13H/q+1

InChI_3D 1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1

AuxInfo 1/1/N:7,8,9,10,11,12,1,2,3,4,5,6,13,14,15,16/E:(2,3)(7,8)(10,11)(14,15)/F:m/E:m/rA:36nCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3;s11;s7s12;s4s8;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,-1.75,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-2,-2.25,0;

Duplicates CHEMBL100531_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p7.sdf

Formula	C₁₂H₂₀NO₃
MW	226.29
InChIKey	OTXANOLOOUNVSR-BNYCBDBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	0.4481
PSA	44.3
MR	64.5574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.00381
PM7_Total_Energy_ev	-2808.26824
PM7_Electronic_Energy_ev	-18388.91291
PM7_Dipole_Debye	18.39698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.61
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	275.14
PM7_COSMO_Volue_cubic_ang	294.75
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.61
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-7.8105
PM7_Electronigativity_ev	7.8105
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	8.027886596920647
OPENEYE_Name	methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]ammonium
SMILES	c1c(cc(c(c1OC)OC)OC)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1cc(OC)c(c(c1)OC)OC
InChI	1/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1/fC12H20NO3/h13H/q+1
InChI_3D	1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1
AuxInfo	1/1/N:7,8,9,10,11,12,1,2,3,4,5,6,13,14,15,16/E:(2,3)(7,8)(10,11)(14,15)/F:m/E:m/rA:36nCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3;s11;s7s12;s4s8;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,-1.75,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-2,-2.25,0;
Duplicates	CHEMBL100531_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p7.sdf