CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195737 (2538469)

Formula C₁₆H₁₃ClFNO₂

MW 305.74

InChIKey OPIUIYAWCOHSOY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.1294

PSA 38.33

MR 79.7752

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.86223

PM7_Total_Energy_ev -3650.05874

PM7_Electronic_Energy_ev -23880.72596

PM7_Dipole_Debye 7.31813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 303.62

PM7_COSMO_Volue_cubic_ang 332.61

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.9231577417009933

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)chromane-8-carboxamide

SMILES c1cc(c2c(c1)CCCO2)C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(c1cccc2c1OCCC2)Nc1ccc(c(c1)Cl)F

InChI 1/C16H13ClFNO2/c17-13-9-11(6-7-14(13)18)19-16(20)12-5-1-3-10-4-2-8-21-15(10)12/h1,3,5-7,9H,2,4,8H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H13ClFNO2/c17-13-9-11(6-7-14(13)18)19-16(20)12-5-1-3-10-4-2-8-21-15(10)12/h1,3,5-7,9H,2,4,8H2,(H,19,20)

AuxInfo 1/1/N:1,15,3,14,2,4,5,16,6,8,9,7,12,11,10,13,21,20,17,18,19/F:m/rA:34nCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4d6;d7s8;s5;s6d11;s7;s8;s14;s15;s9s13;d13;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;/rC:;0,1.0057,0;.868,-.4978,0;-.8644,4.5145,0;-.8691,5.5145,0;.8707,4.5177,0;.868,1.5138,0;1.736,-.0012,0;.0011,4.0135,0;1.7374,1.0057,0;.0005,6.0187,0;.8748,5.5228,0;.8676,2.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.0014,3.0135,0;1.7335,3.0141,0;2.6052,1.5109,0;-.0042,7.0186,0;1.74,6.0244,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;-1.297,4.2637,0;-1.3029,5.7631,0;1.3034,4.2672,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.4315,2.7633,0;

Duplicates CHEMBL5195737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195737.sdf

Formula	C₁₆H₁₃ClFNO₂
MW	305.74
InChIKey	OPIUIYAWCOHSOY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.1294
PSA	38.33
MR	79.7752
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.86223
PM7_Total_Energy_ev	-3650.05874
PM7_Electronic_Energy_ev	-23880.72596
PM7_Dipole_Debye	7.31813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	303.62
PM7_COSMO_Volue_cubic_ang	332.61
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.9231577417009933
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)chromane-8-carboxamide
SMILES	c1cc(c2c(c1)CCCO2)C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(c1cccc2c1OCCC2)Nc1ccc(c(c1)Cl)F
InChI	1/C16H13ClFNO2/c17-13-9-11(6-7-14(13)18)19-16(20)12-5-1-3-10-4-2-8-21-15(10)12/h1,3,5-7,9H,2,4,8H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H13ClFNO2/c17-13-9-11(6-7-14(13)18)19-16(20)12-5-1-3-10-4-2-8-21-15(10)12/h1,3,5-7,9H,2,4,8H2,(H,19,20)
AuxInfo	1/1/N:1,15,3,14,2,4,5,16,6,8,9,7,12,11,10,13,21,20,17,18,19/F:m/rA:34nCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4d6;d7s8;s5;s6d11;s7;s8;s14;s15;s9s13;d13;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;/rC:;0,1.0057,0;.868,-.4978,0;-.8644,4.5145,0;-.8691,5.5145,0;.8707,4.5177,0;.868,1.5138,0;1.736,-.0012,0;.0011,4.0135,0;1.7374,1.0057,0;.0005,6.0187,0;.8748,5.5228,0;.8676,2.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.0014,3.0135,0;1.7335,3.0141,0;2.6052,1.5109,0;-.0042,7.0186,0;1.74,6.0244,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;-1.297,4.2637,0;-1.3029,5.7631,0;1.3034,4.2672,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.4315,2.7633,0;
Duplicates	CHEMBL5195737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195737.sdf