CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34703 (11182)

Formula C₁₄H₉ClF₂N₂O₂

MW 310.69

InChIKey QQQYTWIFVNKMRW-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.044

PSA 58.2

MR 73.7799

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.43206

PM7_Total_Energy_ev -4001.77359

PM7_Electronic_Energy_ev -23664.41019

PM7_Dipole_Debye 8.40985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 300.89

PM7_COSMO_Volue_cubic_ang 319.48

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.645907022106632

OPENEYE_Name ~{N}-[(4-chlorophenyl)carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)Cl)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl

InChI 1/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)/f/h18-19H

InChI_3D 1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

AuxInfo 1/1/N:1,4,5,6,7,2,3,12,9,10,11,8,13,14,21,19,20,15,16,17,18/E:(2,3)(4,5)(6,7)(10,11)(16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOFFClHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;s8;;s9s14;s13s14;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;/rC:-.8675,.4975,0;3.4759,5.9951,0;4.339,4.4899,0;;-.8675,1.5027,0;4.3479,6.4951,0;5.211,4.99,0;.8675,1.5027,0;3.4759,4.995,0;.8675,.4975,0;0,2.0104,0;5.2199,5.9951,0;1.735,2.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;6.0874,6.4925,0;-1.3001,.2469,0;3.0433,6.2457,0;4.3368,3.9899,0;0,-.5,0;-1.3012,1.7514,0;4.3479,6.9951,0;5.6425,4.7374,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI34703

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34703.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34703.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34703.sdf

Formula	C₁₄H₉ClF₂N₂O₂
MW	310.69
InChIKey	QQQYTWIFVNKMRW-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.044
PSA	58.2
MR	73.7799
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.43206
PM7_Total_Energy_ev	-4001.77359
PM7_Electronic_Energy_ev	-23664.41019
PM7_Dipole_Debye	8.40985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	300.89
PM7_COSMO_Volue_cubic_ang	319.48
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.645907022106632
OPENEYE_Name	~{N}-[(4-chlorophenyl)carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl
InChI	1/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)/f/h18-19H
InChI_3D	1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
AuxInfo	1/1/N:1,4,5,6,7,2,3,12,9,10,11,8,13,14,21,19,20,15,16,17,18/E:(2,3)(4,5)(6,7)(10,11)(16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOFFClHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;s8;;s9s14;s13s14;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;/rC:-.8675,.4975,0;3.4759,5.9951,0;4.339,4.4899,0;;-.8675,1.5027,0;4.3479,6.4951,0;5.211,4.99,0;.8675,1.5027,0;3.4759,4.995,0;.8675,.4975,0;0,2.0104,0;5.2199,5.9951,0;1.735,2.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;6.0874,6.4925,0;-1.3001,.2469,0;3.0433,6.2457,0;4.3368,3.9899,0;0,-.5,0;-1.3012,1.7514,0;4.3479,6.9951,0;5.6425,4.7374,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI34703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34703.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34703.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34703.sdf