CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190982 (104850)

Formula C₁₁H₁₇NO

MW 179.26

InChIKey KRNUKKZDGDAWBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.8136

PSA 23.47

MR 56.3908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.06198

PM7_Total_Energy_ev -2062.0265

PM7_Electronic_Energy_ev -12659.56279

PM7_Dipole_Debye 1.26778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.795

PM7_LUMO_Energy_ev 0.631

PM7_COSMO_Area_square_ang 229.08

PM7_COSMO_Volue_cubic_ang 242.61

PM7_Electron_Affinity_ev -0.631

PM7_Ionization_Energy_ev 7.795

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -3.582

PM7_Electronigativity_ev 3.582

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 1.5227538571089485

OPENEYE_Name 2-(~{N}-ethyl-3-methyl-anilino)ethanol

SMILES c1cc(cc(c1)N(CC)CCO)C

Canonical_SMILES OCCN(c1cccc(c1)C)CC

InChI 1/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3

InChI_3D 1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3

AuxInfo 1/0/N:8,7,9,1,2,3,10,11,4,5,6,12,13/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;;s10;s6s9s10;s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;1.7321,4.0104,0;0,3.0104,0;2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;1.4821,4.4434,0;1.9821,3.5774,0;2.5981,5.0104,0;

Duplicates ChEBI190982

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190982.sdf

Formula	C₁₁H₁₇NO
MW	179.26
InChIKey	KRNUKKZDGDAWBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.8136
PSA	23.47
MR	56.3908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.06198
PM7_Total_Energy_ev	-2062.0265
PM7_Electronic_Energy_ev	-12659.56279
PM7_Dipole_Debye	1.26778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.795
PM7_LUMO_Energy_ev	0.631
PM7_COSMO_Area_square_ang	229.08
PM7_COSMO_Volue_cubic_ang	242.61
PM7_Electron_Affinity_ev	-0.631
PM7_Ionization_Energy_ev	7.795
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-3.582
PM7_Electronigativity_ev	3.582
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	1.5227538571089485
OPENEYE_Name	2-(~{N}-ethyl-3-methyl-anilino)ethanol
SMILES	c1cc(cc(c1)N(CC)CCO)C
Canonical_SMILES	OCCN(c1cccc(c1)C)CC
InChI	1/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
InChI_3D	1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
AuxInfo	1/0/N:8,7,9,1,2,3,10,11,4,5,6,12,13/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;;s10;s6s9s10;s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;1.7321,4.0104,0;0,3.0104,0;2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;1.4821,4.4434,0;1.9821,3.5774,0;2.5981,5.0104,0;
Duplicates	ChEBI190982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190982.sdf