CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183295_p0 (98118)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey UNASPKKHQRCVGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 1.8079

PSA 21.7

MR 61.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.06122

PM7_Total_Energy_ev -2506.24046

PM7_Electronic_Energy_ev -15755.60867

PM7_Dipole_Debye 1.49174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 265.67

PM7_COSMO_Volue_cubic_ang 278.03

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.039

PM7_Electronigativity_ev 4.039

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 1.90667613370734

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-~{N},~{N}-dimethyl-ethanamine

SMILES c1cc(c(cc1CCN(C)C)OC)OC

Canonical_SMILES COc1cc(CCN(C)C)ccc1OC

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

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

AuxInfo 1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.2697,-1.7329,0;1.229,-2.6011,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;1.2315,-.8691,0;.7303,-1.7344,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.269,-1.2329,0;-.2704,-2.2329,0;-.7697,-1.7322,0;.7957,-2.8505,0;1.6624,-2.3517,0;1.4784,-3.0345,0;-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;1.9834,.4289,0;2.1654,-.2544,0;.7989,-.6184,0;1.6642,-1.1197,0;

Duplicates ChEBI183295_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	UNASPKKHQRCVGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	1.8079
PSA	21.7
MR	61.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.06122
PM7_Total_Energy_ev	-2506.24046
PM7_Electronic_Energy_ev	-15755.60867
PM7_Dipole_Debye	1.49174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	265.67
PM7_COSMO_Volue_cubic_ang	278.03
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.039
PM7_Electronigativity_ev	4.039
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	1.90667613370734
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N},~{N}-dimethyl-ethanamine
SMILES	c1cc(c(cc1CCN(C)C)OC)OC
Canonical_SMILES	COc1cc(CCN(C)C)ccc1OC
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
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
AuxInfo	1/0/N:7,8,9,10,1,2,11,12,3,4,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.2697,-1.7329,0;1.229,-2.6011,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;1.2315,-.8691,0;.7303,-1.7344,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.269,-1.2329,0;-.2704,-2.2329,0;-.7697,-1.7322,0;.7957,-2.8505,0;1.6624,-2.3517,0;1.4784,-3.0345,0;-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;1.9834,.4289,0;2.1654,-.2544,0;.7989,-.6184,0;1.6642,-1.1197,0;
Duplicates	ChEBI183295_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183295_p0.sdf