CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28738 (8380)

Formula C₈H₁₁N

MW 121.18

InChIKey UFFBMTHBGFGIHF-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.4668

PSA 26.02

MR 40.7784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.41914

PM7_Total_Energy_ev -1317.63108

PM7_Electronic_Energy_ev -6765.69756

PM7_Dipole_Debye 2.12021

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.066

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 167.14

PM7_COSMO_Volue_cubic_ang 166.06

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 8.066

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -3.7805

PM7_Electronigativity_ev 3.7805

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 1.667504404386886

OPENEYE_Name 2,6-dimethylaniline

SMILES c1cc(c(c(c1)C)N)C

Canonical_SMILES Cc1cccc(c1N)C

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI28738

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28738.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	UFFBMTHBGFGIHF-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.4668
PSA	26.02
MR	40.7784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.41914
PM7_Total_Energy_ev	-1317.63108
PM7_Electronic_Energy_ev	-6765.69756
PM7_Dipole_Debye	2.12021
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.066
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	167.14
PM7_COSMO_Volue_cubic_ang	166.06
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	8.066
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-3.7805
PM7_Electronigativity_ev	3.7805
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	1.667504404386886
OPENEYE_Name	2,6-dimethylaniline
SMILES	c1cc(c(c(c1)C)N)C
Canonical_SMILES	Cc1cccc(c1N)C
InChI	1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
InChI_3D	1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(1,2)(4,5)(6,7)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI28738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28738.sdf