CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110354 (11187)

Formula C₁₂H₁₉N

MW 177.29

InChIKey OXHJCNSXYDSOFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 7

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 4.06

logP 3.7518

PSA 12.03

MR 59.7827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.31078

PM7_Total_Energy_ev -1916.99555

PM7_Electronic_Energy_ev -11537.51738

PM7_Dipole_Debye 2.69058

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 252.15

PM7_COSMO_Volue_cubic_ang 255.61

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -3.76

PM7_Electronigativity_ev 3.76

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 1.6597323315332237

OPENEYE_Name ~{N}-hexylaniline

SMILES c1ccc(cc1)NCCCCCC

Canonical_SMILES CCCCCCNc1ccccc1

InChI 1/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3

InChI_3D 1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,11,4,5,12,6,13/E:(6,7)(9,10)/rA:32nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s6s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;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;5.4462,5.5774,0;4.9462,6.4434,0;5.6292,6.2604,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-.433,3.2604,0;

Duplicates CHEMBL110354

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110354.sdf

Formula	C₁₂H₁₉N
MW	177.29
InChIKey	OXHJCNSXYDSOFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	7
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	4.06
logP	3.7518
PSA	12.03
MR	59.7827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.31078
PM7_Total_Energy_ev	-1916.99555
PM7_Electronic_Energy_ev	-11537.51738
PM7_Dipole_Debye	2.69058
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	252.15
PM7_COSMO_Volue_cubic_ang	255.61
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-3.76
PM7_Electronigativity_ev	3.76
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	1.6597323315332237
OPENEYE_Name	~{N}-hexylaniline
SMILES	c1ccc(cc1)NCCCCCC
Canonical_SMILES	CCCCCCNc1ccccc1
InChI	1/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3
InChI_3D	1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,11,4,5,12,6,13/E:(6,7)(9,10)/rA:32nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s6s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;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;5.4462,5.5774,0;4.9462,6.4434,0;5.6292,6.2604,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-.433,3.2604,0;
Duplicates	CHEMBL110354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110354.sdf