CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1582_p7 (367)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey DIVQKHQLANKJQO-GUEXVBAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.1852

PSA 57.1

MR 48.6951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.65172

PM7_Total_Energy_ev -2064.13105

PM7_Electronic_Energy_ev -11338.38675

PM7_Dipole_Debye 17.95537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -3.939

PM7_COSMO_Area_square_ang 211.03

PM7_COSMO_Volue_cubic_ang 212.84

PM7_Electron_Affinity_ev 3.939

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -7.6585

PM7_Electronigativity_ev 7.6585

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 7.884476710579379

OPENEYE_Name 2-(4-hydroxy-3-methoxy-phenyl)ethylammonium

SMILES c1cc(c(cc1CC[NH3+])OC)O

Canonical_SMILES COc1cc(ccc1O)CC[NH3+]

InChI 1/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,8,9,3,4,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;3.896,-1.2569,0;

Duplicates ChEBI1582_p7;ChEBI192089

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	DIVQKHQLANKJQO-GUEXVBAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.1852
PSA	57.1
MR	48.6951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.65172
PM7_Total_Energy_ev	-2064.13105
PM7_Electronic_Energy_ev	-11338.38675
PM7_Dipole_Debye	17.95537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-3.939
PM7_COSMO_Area_square_ang	211.03
PM7_COSMO_Volue_cubic_ang	212.84
PM7_Electron_Affinity_ev	3.939
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-7.6585
PM7_Electronigativity_ev	7.6585
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	7.884476710579379
OPENEYE_Name	2-(4-hydroxy-3-methoxy-phenyl)ethylammonium
SMILES	c1cc(c(cc1CC[NH3+])OC)O
Canonical_SMILES	COc1cc(ccc1O)CC[NH3+]
InChI	1/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,8,9,3,4,5,6,10,11,12/F:m/rA:26nCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;3.896,-1.2569,0;
Duplicates	ChEBI1582_p7;ChEBI192089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p7.sdf