CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108743 (9365)

Formula C₁₂H₁₇ClFN

MW 229.73

InChIKey QYUTZUPQFTVURJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

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 4.81

logP 4.5443

PSA 12.03

MR 64.7507

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.21964

PM7_Total_Energy_ev -2622.70083

PM7_Electronic_Energy_ev -14798.47117

PM7_Dipole_Debye 5.94273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 278.11

PM7_COSMO_Volue_cubic_ang 287.72

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.3747063725490194

OPENEYE_Name 3-chloro-4-fluoro-~{N}-hexyl-aniline

SMILES c1cc(c(cc1NCCCCCC)Cl)F

Canonical_SMILES CCCCCCNc1ccc(c(c1)Cl)F

InChI 1/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3

InChI_3D 1S/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,12,3,4,6,5,15,14,13/rA:32nCCCCCCCCCCCCNFClHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;s4s12;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.8368,4.0927,0;3.3356,3.226,0;3.8343,2.3592,0;4.333,1.4925,0;3.4663,.9937,0;2.5995,.495,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.4034,3.8434,0;3.2702,4.3421,0;2.5874,4.5261,0;3.7689,3.4753,0;2.9022,2.9766,0;4.2677,2.6086,0;3.4009,2.1099,0;4.5824,1.0591,0;4.7664,1.7418,0;3.7157,.5604,0;3.2169,1.4271,0;2.8489,.0616,0;2.3502,.9284,0;1.7321,-.5038,0;

Duplicates CHEMBL108743

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108743.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108743.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108743.sdf

Formula	C₁₂H₁₇ClFN
MW	229.73
InChIKey	QYUTZUPQFTVURJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
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	4.81
logP	4.5443
PSA	12.03
MR	64.7507
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.21964
PM7_Total_Energy_ev	-2622.70083
PM7_Electronic_Energy_ev	-14798.47117
PM7_Dipole_Debye	5.94273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	278.11
PM7_COSMO_Volue_cubic_ang	287.72
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.3747063725490194
OPENEYE_Name	3-chloro-4-fluoro-~{N}-hexyl-aniline
SMILES	c1cc(c(cc1NCCCCCC)Cl)F
Canonical_SMILES	CCCCCCNc1ccc(c(c1)Cl)F
InChI	1/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3
InChI_3D	1S/C12H17ClFN/c1-2-3-4-5-8-15-10-6-7-12(14)11(13)9-10/h6-7,9,15H,2-5,8H2,1H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,12,3,4,6,5,15,14,13/rA:32nCCCCCCCCCCCCNFClHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;s4s12;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.8368,4.0927,0;3.3356,3.226,0;3.8343,2.3592,0;4.333,1.4925,0;3.4663,.9937,0;2.5995,.495,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.4034,3.8434,0;3.2702,4.3421,0;2.5874,4.5261,0;3.7689,3.4753,0;2.9022,2.9766,0;4.2677,2.6086,0;3.4009,2.1099,0;4.5824,1.0591,0;4.7664,1.7418,0;3.7157,.5604,0;3.2169,1.4271,0;2.8489,.0616,0;2.3502,.9284,0;1.7321,-.5038,0;
Duplicates	CHEMBL108743
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108743.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108743.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108743.sdf