CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1582_p0 (366)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey DIVQKHQLANKJQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.6023

PSA 55.48

MR 47.4374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.98539

PM7_Total_Energy_ev -2057.16132

PM7_Electronic_Energy_ev -11085.78578

PM7_Dipole_Debye 2.0556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 211.04

PM7_COSMO_Volue_cubic_ang 212.45

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.2905

PM7_Electronigativity_ev 4.2905

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.1362876000928397

OPENEYE_Name 4-(2-aminoethyl)-2-methoxy-phenol

SMILES c1cc(c(cc1CCN)OC)O

Canonical_SMILES NCCc1ccc(c(c1)OC)O

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

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

AuxInfo 1/0/N:7,1,2,8,9,3,4,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;

Duplicates ChEBI1582_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	DIVQKHQLANKJQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.6023
PSA	55.48
MR	47.4374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.98539
PM7_Total_Energy_ev	-2057.16132
PM7_Electronic_Energy_ev	-11085.78578
PM7_Dipole_Debye	2.0556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	211.04
PM7_COSMO_Volue_cubic_ang	212.45
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.2905
PM7_Electronigativity_ev	4.2905
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.1362876000928397
OPENEYE_Name	4-(2-aminoethyl)-2-methoxy-phenol
SMILES	c1cc(c(cc1CCN)OC)O
Canonical_SMILES	NCCc1ccc(c(c1)OC)O
InChI	1/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
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
AuxInfo	1/0/N:7,1,2,8,9,3,4,5,6,10,11,12/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s9;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;
Duplicates	ChEBI1582_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1582_p0.sdf