CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194279 (2536882)

Formula C₁₅H₁₂BrF₂NO

MW 340.17

InChIKey QIYMZJZAJBMLIL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.6694

PSA 29.1

MR 78.2042

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.92662

PM7_Total_Energy_ev -3639.57557

PM7_Electronic_Energy_ev -22322.59696

PM7_Dipole_Debye 4.27905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 297.93

PM7_COSMO_Volue_cubic_ang 331.47

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.445983887870055

OPENEYE_Name 2-bromo-~{N}-(2,3-dimethylphenyl)-4,5-difluoro-benzamide

SMILES c1cc(c(c(c1)NC(=O)c2cc(c(cc2Br)F)F)C)C

Canonical_SMILES O=C(c1cc(F)c(cc1Br)F)Nc1cccc(c1C)C

InChI 1/C15H12BrF2NO/c1-8-4-3-5-14(9(8)2)19-15(20)10-6-12(17)13(18)7-11(10)16/h3-7H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H12BrF2NO/c1-8-4-3-5-14(9(8)2)19-15(20)10-6-12(17)13(18)7-11(10)16/h3-7H,1-2H3,(H,19,20)

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,6,12,10,11,9,13,20,18,19,16,17/F:m/rA:32nCCCCCCCCCCCCCCCNOFFBrHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;d3s8;s4;s5d10;d5s6;s6;s7;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.006,5.0104,0;-1.7291,6.0155,0;-.866,4.5104,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.006,6.0105,0;-.8571,6.5155,0;-1.738,5.0104,0;-.866,3.5104,0;1.7328,-.0038,0;2.3856,2.3732,0;0,3.0104,0;-1.7321,3.0104,0;.8735,6.5079,0;-.8527,7.5155,0;-2.6055,4.513,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.4386,4.7598,0;-2.1606,6.2681,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.433,3.2604,0;

Duplicates CHEMBL5194279

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194279.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194279.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194279.sdf

Formula	C₁₅H₁₂BrF₂NO
MW	340.17
InChIKey	QIYMZJZAJBMLIL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.6694
PSA	29.1
MR	78.2042
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.92662
PM7_Total_Energy_ev	-3639.57557
PM7_Electronic_Energy_ev	-22322.59696
PM7_Dipole_Debye	4.27905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	297.93
PM7_COSMO_Volue_cubic_ang	331.47
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.445983887870055
OPENEYE_Name	2-bromo-~{N}-(2,3-dimethylphenyl)-4,5-difluoro-benzamide
SMILES	c1cc(c(c(c1)NC(=O)c2cc(c(cc2Br)F)F)C)C
Canonical_SMILES	O=C(c1cc(F)c(cc1Br)F)Nc1cccc(c1C)C
InChI	1/C15H12BrF2NO/c1-8-4-3-5-14(9(8)2)19-15(20)10-6-12(17)13(18)7-11(10)16/h3-7H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H12BrF2NO/c1-8-4-3-5-14(9(8)2)19-15(20)10-6-12(17)13(18)7-11(10)16/h3-7H,1-2H3,(H,19,20)
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,6,12,10,11,9,13,20,18,19,16,17/F:m/rA:32nCCCCCCCCCCCCCCCNOFFBrHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;d3s8;s4;s5d10;d5s6;s6;s7;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.006,5.0104,0;-1.7291,6.0155,0;-.866,4.5104,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.006,6.0105,0;-.8571,6.5155,0;-1.738,5.0104,0;-.866,3.5104,0;1.7328,-.0038,0;2.3856,2.3732,0;0,3.0104,0;-1.7321,3.0104,0;.8735,6.5079,0;-.8527,7.5155,0;-2.6055,4.513,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.4386,4.7598,0;-2.1606,6.2681,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.433,3.2604,0;
Duplicates	CHEMBL5194279
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194279.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194279.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194279.sdf