CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106352 (6680)

Formula C₁₀H₁₃ClFN

MW 201.67

InChIKey FAWUGIRMLUJMCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 5

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 3.82

logP 3.7641

PSA 12.03

MR 55.1367

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.22729

PM7_Total_Energy_ev -2322.77964

PM7_Electronic_Energy_ev -12093.51042

PM7_Dipole_Debye 5.88295

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 238.19

PM7_COSMO_Volue_cubic_ang 243.62

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.3749548155863254

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

SMILES c1cc(c(cc1NCCCC)Cl)F

Canonical_SMILES CCCCNc1ccc(c(c1)Cl)F

InChI 1/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3

InChI_3D 1S/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3

AuxInfo 1/0/N:7,8,9,1,2,10,3,4,6,5,13,12,11/rA:26nCCCCCCCCCCNFClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s4s10;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;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;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.1662,.2456,0;

Duplicates CHEMBL106352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106352.sdf

Formula	C₁₀H₁₃ClFN
MW	201.67
InChIKey	FAWUGIRMLUJMCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	5
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	3.82
logP	3.7641
PSA	12.03
MR	55.1367
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.22729
PM7_Total_Energy_ev	-2322.77964
PM7_Electronic_Energy_ev	-12093.51042
PM7_Dipole_Debye	5.88295
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	238.19
PM7_COSMO_Volue_cubic_ang	243.62
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.3749548155863254
OPENEYE_Name	~{N}-butyl-3-chloro-4-fluoro-aniline
SMILES	c1cc(c(cc1NCCCC)Cl)F
Canonical_SMILES	CCCCNc1ccc(c(c1)Cl)F
InChI	1/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3
InChI_3D	1S/C10H13ClFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h4-5,7,13H,2-3,6H2,1H3
AuxInfo	1/0/N:7,8,9,1,2,10,3,4,6,5,13,12,11/rA:26nCCCCCCCCCCNFClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s4s10;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;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;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.1662,.2456,0;
Duplicates	CHEMBL106352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106352.sdf