CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28346_p0 (8172)

Formula C₁₁H₁₇NO₃

MW 211.26

InChIKey RHCSKNNOAZULRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.9139

PSA 53.71

MR 58.3984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.46684

PM7_Total_Energy_ev -2651.42643

PM7_Electronic_Energy_ev -16393.38492

PM7_Dipole_Debye 3.12969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 255.85

PM7_COSMO_Volue_cubic_ang 265.91

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 9.025

PM7_Global_Hardness_ev 4.5125

PM7_Global_Softness_ev 0.22160664819944598

PM7_Chemical_Potential_ev -4.3165

PM7_Electronigativity_ev 4.3165

PM7_Back_Donation_Energy_ev -1.128125

PM7_Electrophilicity_ev 2.064506620498615

OPENEYE_Name 2-(3,4,5-trimethoxyphenyl)ethanamine

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

Canonical_SMILES NCCc1cc(OC)c(c(c1)OC)OC

InChI 1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3

InChI_3D 1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,5,6,12,13,14,15/E:(1,2)(6,7)(9,10)(13,14)/rA:32nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s10;s11;s4s7;s5s8;s6s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;-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;-.433,-3.25,0;

Duplicates ChEBI28346_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p0.sdf

Formula	C₁₁H₁₇NO₃
MW	211.26
InChIKey	RHCSKNNOAZULRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.9139
PSA	53.71
MR	58.3984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.46684
PM7_Total_Energy_ev	-2651.42643
PM7_Electronic_Energy_ev	-16393.38492
PM7_Dipole_Debye	3.12969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	255.85
PM7_COSMO_Volue_cubic_ang	265.91
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	9.025
PM7_Global_Hardness_ev	4.5125
PM7_Global_Softness_ev	0.22160664819944598
PM7_Chemical_Potential_ev	-4.3165
PM7_Electronigativity_ev	4.3165
PM7_Back_Donation_Energy_ev	-1.128125
PM7_Electrophilicity_ev	2.064506620498615
OPENEYE_Name	2-(3,4,5-trimethoxyphenyl)ethanamine
SMILES	c1c(cc(c(c1OC)OC)OC)CCN
Canonical_SMILES	NCCc1cc(OC)c(c(c1)OC)OC
InChI	1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
InChI_3D	1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,5,6,12,13,14,15/E:(1,2)(6,7)(9,10)(13,14)/rA:32nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s10;s11;s4s7;s5s8;s6s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;-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;-.433,-3.25,0;
Duplicates	ChEBI28346_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p0.sdf