CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106128 (6433)

Formula C₁₃H₂₁N

MW 191.32

InChIKey JHXGAYWKTQKNGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 8

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 4.55

logP 4.1419

PSA 12.03

MR 64.5897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.29928

PM7_Total_Energy_ev -2066.95595

PM7_Electronic_Energy_ev -12852.90594

PM7_Dipole_Debye 2.69449

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.02

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 272.22

PM7_COSMO_Volue_cubic_ang 277.4

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 8.02

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -3.7605

PM7_Electronigativity_ev 3.7605

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 1.6599789001056462

OPENEYE_Name ~{N}-heptylaniline

SMILES c1ccc(cc1)NCCCCCCC

Canonical_SMILES CCCCCCCNc1ccccc1

InChI 1/C13H21N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3

InChI_3D 1S/C13H21N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,12,4,5,13,6,14/E:(7,8)(10,11)/rA:35nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s12;s6s13;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.0622,6.5104,0;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;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;4.9462,6.4434,0;5.4462,5.5774,0;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 CHEMBL106128

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106128.sdf

Formula	C₁₃H₂₁N
MW	191.32
InChIKey	JHXGAYWKTQKNGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	8
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	4.55
logP	4.1419
PSA	12.03
MR	64.5897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.29928
PM7_Total_Energy_ev	-2066.95595
PM7_Electronic_Energy_ev	-12852.90594
PM7_Dipole_Debye	2.69449
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.02
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	272.22
PM7_COSMO_Volue_cubic_ang	277.4
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	8.02
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-3.7605
PM7_Electronigativity_ev	3.7605
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	1.6599789001056462
OPENEYE_Name	~{N}-heptylaniline
SMILES	c1ccc(cc1)NCCCCCCC
Canonical_SMILES	CCCCCCCNc1ccccc1
InChI	1/C13H21N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3
InChI_3D	1S/C13H21N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,12,4,5,13,6,14/E:(7,8)(10,11)/rA:35nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s12;s6s13;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.0622,6.5104,0;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;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;4.9462,6.4434,0;5.4462,5.5774,0;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	CHEMBL106128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106128.sdf