CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190954 (104826)

Formula C₈H₁₁NO

MW 137.18

InChIKey ULHFFAFDSSHFDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.2487

PSA 35.25

MR 42.1454

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.81493

PM7_Total_Energy_ev -1612.30967

PM7_Electronic_Energy_ev -8198.22007

PM7_Dipole_Debye 1.60665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.942

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 181.15

PM7_COSMO_Volue_cubic_ang 176.38

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 7.942

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -3.778

PM7_Electronigativity_ev 3.778

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 1.7138909702209415

OPENEYE_Name 2-ethoxyaniline

SMILES c1ccc(c(c1)N)OCC

Canonical_SMILES CCOc1ccccc1N

InChI 1/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3

InChI_3D 1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI190954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190954.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	ULHFFAFDSSHFDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.2487
PSA	35.25
MR	42.1454
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.81493
PM7_Total_Energy_ev	-1612.30967
PM7_Electronic_Energy_ev	-8198.22007
PM7_Dipole_Debye	1.60665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.942
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	181.15
PM7_COSMO_Volue_cubic_ang	176.38
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	7.942
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-3.778
PM7_Electronigativity_ev	3.778
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	1.7138909702209415
OPENEYE_Name	2-ethoxyaniline
SMILES	c1ccc(c(c1)N)OCC
Canonical_SMILES	CCOc1ccccc1N
InChI	1/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
InChI_3D	1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI190954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190954.sdf