CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28346_p7 (8173)

Formula C₁₁H₁₈NO₃

MW 212.27

InChIKey RHCSKNNOAZULRK-UHPFKGAONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 0.4968

PSA 55.33

MR 59.6561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.52456

PM7_Total_Energy_ev -2658.37448

PM7_Electronic_Energy_ev -16806.05342

PM7_Dipole_Debye 19.59255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 253.72

PM7_COSMO_Volue_cubic_ang 270.38

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -7.792

PM7_Electronigativity_ev 7.792

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 7.820100978876868

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

SMILES c1c(cc(c(c1OC)OC)OC)CC[NH3+]

Canonical_SMILES COc1cc(CC[NH3+])cc(c1OC)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/p+1/fC11H18NO3/h12H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:33nCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;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,-1.75,0;-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;-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,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates ChEBI28346_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p7.sdf

Formula	C₁₁H₁₈NO₃
MW	212.27
InChIKey	RHCSKNNOAZULRK-UHPFKGAONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	0.4968
PSA	55.33
MR	59.6561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.52456
PM7_Total_Energy_ev	-2658.37448
PM7_Electronic_Energy_ev	-16806.05342
PM7_Dipole_Debye	19.59255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	253.72
PM7_COSMO_Volue_cubic_ang	270.38
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-7.792
PM7_Electronigativity_ev	7.792
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	7.820100978876868
OPENEYE_Name	2-(3,4,5-trimethoxyphenyl)ethylammonium
SMILES	c1c(cc(c(c1OC)OC)OC)CC[NH3+]
Canonical_SMILES	COc1cc(CC[NH3+])cc(c1OC)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/p+1/fC11H18NO3/h12H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:33nCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;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,-1.75,0;-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;-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,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	ChEBI28346_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28346_p7.sdf