CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34870 (11311)

Formula C₈H₁₁N

MW 121.18

InChIKey OJGMBLNIHDZDGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.1914

PSA 12.03

MR 40.5547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.47911

PM7_Total_Energy_ev -1317.16433

PM7_Electronic_Energy_ev -6598.70037

PM7_Dipole_Debye 2.54917

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev 0.493

PM7_COSMO_Area_square_ang 172.16

PM7_COSMO_Volue_cubic_ang 166.14

PM7_Electron_Affinity_ev -0.493

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -3.7655

PM7_Electronigativity_ev 3.7655

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 1.6647869261477046

OPENEYE_Name ~{N}-ethylaniline

SMILES c1ccc(cc1)NCC

Canonical_SMILES CCNc1ccccc1

InChI 1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

InChI_3D 1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(4,5)(6,7)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;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;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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;.433,3.2604,0;

Duplicates ChEBI34870

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34870.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	OJGMBLNIHDZDGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.1914
PSA	12.03
MR	40.5547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.47911
PM7_Total_Energy_ev	-1317.16433
PM7_Electronic_Energy_ev	-6598.70037
PM7_Dipole_Debye	2.54917
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	0.493
PM7_COSMO_Area_square_ang	172.16
PM7_COSMO_Volue_cubic_ang	166.14
PM7_Electron_Affinity_ev	-0.493
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-3.7655
PM7_Electronigativity_ev	3.7655
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	1.6647869261477046
OPENEYE_Name	~{N}-ethylaniline
SMILES	c1ccc(cc1)NCC
Canonical_SMILES	CCNc1ccccc1
InChI	1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChI_3D	1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(4,5)(6,7)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;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;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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;.433,3.2604,0;
Duplicates	ChEBI34870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34870.sdf