CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194838 (108024)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey OJPDDQSCZGTACX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.4776

PSA 43.7

MR 52.5866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.78016

PM7_Total_Energy_ev -2206.90645

PM7_Electronic_Energy_ev -12890.86339

PM7_Dipole_Debye 0.13574

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev 0.468

PM7_COSMO_Area_square_ang 219.98

PM7_COSMO_Volue_cubic_ang 232.27

PM7_Electron_Affinity_ev -0.468

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -3.702

PM7_Electronigativity_ev 3.702

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 1.643261870503597

OPENEYE_Name 2-[~{N}-(2-hydroxyethyl)anilino]ethanol

SMILES c1ccc(cc1)N(CCO)CCO

Canonical_SMILES OCCN(c1ccccc1)CCO

InChI 1/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2

InChI_3D 1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,6,11,12,13/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:28nCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s6s7s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,3.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;-3.0311,4.2604,0;2.5981,5.0104,0;

Duplicates ChEBI194838

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194838.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	OJPDDQSCZGTACX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.4776
PSA	43.7
MR	52.5866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.78016
PM7_Total_Energy_ev	-2206.90645
PM7_Electronic_Energy_ev	-12890.86339
PM7_Dipole_Debye	0.13574
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	0.468
PM7_COSMO_Area_square_ang	219.98
PM7_COSMO_Volue_cubic_ang	232.27
PM7_Electron_Affinity_ev	-0.468
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-3.702
PM7_Electronigativity_ev	3.702
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	1.643261870503597
OPENEYE_Name	2-[~{N}-(2-hydroxyethyl)anilino]ethanol
SMILES	c1ccc(cc1)N(CCO)CCO
Canonical_SMILES	OCCN(c1ccccc1)CCO
InChI	1/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
InChI_3D	1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,6,11,12,13/E:(2,3)(4,5)(6,7)(8,9)(12,13)/rA:28nCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s6s7s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,3.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;-3.0311,4.2604,0;2.5981,5.0104,0;
Duplicates	ChEBI194838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194838.sdf