CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16269 (5508)

Formula C₈H₁₁N

MW 121.18

InChIKey JLTDJTHDQAWBAV-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.7526

PSA 3.24

MR 40.649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.26829

PM7_Total_Energy_ev -1316.77578

PM7_Electronic_Energy_ev -6732.84624

PM7_Dipole_Debye 2.73742

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.792

PM7_LUMO_Energy_ev 0.571

PM7_COSMO_Area_square_ang 168.4

PM7_COSMO_Volue_cubic_ang 165.99

PM7_Electron_Affinity_ev -0.571

PM7_Ionization_Energy_ev 7.792

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -3.6105

PM7_Electronigativity_ev 3.6105

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 1.5587361293794093

OPENEYE_Name ~{N},~{N}-dimethylaniline

SMILES c1ccc(cc1)N(C)C

Canonical_SMILES CN(c1ccccc1)C

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

InChI_3D 1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,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;;;s6s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;/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;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;

Duplicates ChEBI16269

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16269.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	JLTDJTHDQAWBAV-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.7526
PSA	3.24
MR	40.649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.26829
PM7_Total_Energy_ev	-1316.77578
PM7_Electronic_Energy_ev	-6732.84624
PM7_Dipole_Debye	2.73742
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.792
PM7_LUMO_Energy_ev	0.571
PM7_COSMO_Area_square_ang	168.4
PM7_COSMO_Volue_cubic_ang	165.99
PM7_Electron_Affinity_ev	-0.571
PM7_Ionization_Energy_ev	7.792
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-3.6105
PM7_Electronigativity_ev	3.6105
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	1.5587361293794093
OPENEYE_Name	~{N},~{N}-dimethylaniline
SMILES	c1ccc(cc1)N(C)C
Canonical_SMILES	CN(c1ccccc1)C
InChI	1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI_3D	1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,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;;;s6s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;/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;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;
Duplicates	ChEBI16269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16269.sdf