CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183295_p7 (98119)

Formula C₁₂H₂₀NO₂

MW 210.3

InChIKey UNASPKKHQRCVGR-YLKODNCQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 0.3908

PSA 22.9

MR 62.9667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.95254

PM7_Total_Energy_ev -2513.44842

PM7_Electronic_Energy_ev -16061.38348

PM7_Dipole_Debye 15.73054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.049

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 266.71

PM7_COSMO_Volue_cubic_ang 282.32

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 11.049

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -7.5195

PM7_Electronigativity_ev 7.5195

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 8.010041117722057

OPENEYE_Name 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-ammonium

SMILES c1cc(c(cc1CC[NH+](C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)CC[NH+](C)C

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

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

AuxInfo 1/1/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s11;s7s8s12;s5s9;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.9621,-1.8716,0;4.3287,-1.5075,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5295,-1.6209,0;2.7115,-2.3042,0;3.3948,-2.1222,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7581,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;

Duplicates ChEBI183295_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p7.sdf

Formula	C₁₂H₂₀NO₂
MW	210.3
InChIKey	UNASPKKHQRCVGR-YLKODNCQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	0.3908
PSA	22.9
MR	62.9667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.95254
PM7_Total_Energy_ev	-2513.44842
PM7_Electronic_Energy_ev	-16061.38348
PM7_Dipole_Debye	15.73054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.049
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	266.71
PM7_COSMO_Volue_cubic_ang	282.32
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	11.049
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-7.5195
PM7_Electronigativity_ev	7.5195
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	8.010041117722057
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1CC[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)CC[NH+](C)C
InChI	1/C12H19NO2/c1-13(2)8-7-10-5-6-11(14-3)12(9-10)15-4/h5-6,9H,7-8H2,1-4H3/p+1/fC12H20NO2/h13H/q+1
InChI_3D	1S/C12H19NO2/c1-13(2)8-7-10-5-6-11(14-3)12(9-10)15-4/h5-6,9H,7-8H2,1-4H3/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s11;s7s8s12;s5s9;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.9621,-1.8716,0;4.3287,-1.5075,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5295,-1.6209,0;2.7115,-2.3042,0;3.3948,-2.1222,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7581,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;
Duplicates	ChEBI183295_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p7.sdf