CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100531_p0 (547)

Formula C₁₂H₁₉NO₃

MW 225.29

InChIKey OTXANOLOOUNVSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.8652

PSA 39.72

MR 63.2997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.51968

PM7_Total_Energy_ev -2801.21296

PM7_Electronic_Energy_ev -17975.31223

PM7_Dipole_Debye 3.19071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 276.47

PM7_COSMO_Volue_cubic_ang 288.33

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.2905

PM7_Electronigativity_ev 4.2905

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.0392589176913702

OPENEYE_Name ~{N}-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine

SMILES c1c(cc(c(c1OC)OC)OC)CCNC

Canonical_SMILES CNCCc1cc(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

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

AuxInfo 1/0/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)/rA:35nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-3.5,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;

Duplicates CHEMBL100531_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p0.sdf

Formula	C₁₂H₁₉NO₃
MW	225.29
InChIKey	OTXANOLOOUNVSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.8652
PSA	39.72
MR	63.2997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.51968
PM7_Total_Energy_ev	-2801.21296
PM7_Electronic_Energy_ev	-17975.31223
PM7_Dipole_Debye	3.19071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	276.47
PM7_COSMO_Volue_cubic_ang	288.33
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.2905
PM7_Electronigativity_ev	4.2905
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.0392589176913702
OPENEYE_Name	~{N}-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine
SMILES	c1c(cc(c(c1OC)OC)OC)CCNC
Canonical_SMILES	CNCCc1cc(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
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
AuxInfo	1/0/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)/rA:35nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-3.5,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;
Duplicates	CHEMBL100531_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100531_p0.sdf