CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07085 (6441)

Formula C₁₇H₁₄ClFN₂O₄

MW 364.76

InChIKey LBMZLHCAPBBOFS-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.5765

PSA 95.5

MR 91.7032

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.16119

PM7_Total_Energy_ev -4563.62805

PM7_Electronic_Energy_ev -30866.24866

PM7_Dipole_Debye 4.30174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 357.61

PM7_COSMO_Volue_cubic_ang 395.29

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.2248168417596847

OPENEYE_Name 2-[[2-(2-acetyl-5-chloro-4-fluoro-anilino)acetyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)CNc2cc(c(cc2C(=O)C)F)Cl

Canonical_SMILES O=C(Nc1ccccc1C(=O)O)CNc1cc(Cl)c(cc1C(=O)C)F

InChI 1/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)

AuxInfo 1/1/N:16,1,2,3,4,5,6,17,13,7,8,12,11,9,10,15,14,25,24,19,18,20,22,21,23/E:(24,25)/F:16,1,2,3,4,5,6,17,13,7,8,12,11,9,10,15,14,25,24,19,18,20,22,23,21/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;d6s8;s5;s6d11;s8;s7;;s13;s15;s9s15;s10s17;d13;d14;d15;s14;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5148,7.8892,0;1.5208,5.8841,0;.8675,1.5027,0;.651,7.3854,0;0,2.0104,0;.6495,6.3854,0;2.3861,7.3879,0;2.3935,6.3828,0;-.2158,7.8842,0;1.735,2.0001,0;-.866,3.5104,0;-1.0811,7.3829,0;-.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-.2172,8.8842,0;2.5995,1.4976,0;-1.7321,3.0104,0;1.7379,3.0001,0;3.2499,7.8917,0;3.2602,5.884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.5134,8.3892,0;1.52,5.3841,0;-.8305,6.9503,0;-1.3317,7.8156,0;-1.5137,7.1323,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;-1.299,5.7604,0;2.1717,3.2489,0;

Duplicates DB07085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07085.sdf

Formula	C₁₇H₁₄ClFN₂O₄
MW	364.76
InChIKey	LBMZLHCAPBBOFS-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.5765
PSA	95.5
MR	91.7032
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.16119
PM7_Total_Energy_ev	-4563.62805
PM7_Electronic_Energy_ev	-30866.24866
PM7_Dipole_Debye	4.30174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	357.61
PM7_COSMO_Volue_cubic_ang	395.29
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.2248168417596847
OPENEYE_Name	2-[[2-(2-acetyl-5-chloro-4-fluoro-anilino)acetyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)CNc2cc(c(cc2C(=O)C)F)Cl
Canonical_SMILES	O=C(Nc1ccccc1C(=O)O)CNc1cc(Cl)c(cc1C(=O)C)F
InChI	1/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
AuxInfo	1/1/N:16,1,2,3,4,5,6,17,13,7,8,12,11,9,10,15,14,25,24,19,18,20,22,21,23/E:(24,25)/F:16,1,2,3,4,5,6,17,13,7,8,12,11,9,10,15,14,25,24,19,18,20,22,23,21/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;d6s8;s5;s6d11;s8;s7;;s13;s15;s9s15;s10s17;d13;d14;d15;s14;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5148,7.8892,0;1.5208,5.8841,0;.8675,1.5027,0;.651,7.3854,0;0,2.0104,0;.6495,6.3854,0;2.3861,7.3879,0;2.3935,6.3828,0;-.2158,7.8842,0;1.735,2.0001,0;-.866,3.5104,0;-1.0811,7.3829,0;-.866,4.5104,0;0,3.0104,0;-.866,5.5104,0;-.2172,8.8842,0;2.5995,1.4976,0;-1.7321,3.0104,0;1.7379,3.0001,0;3.2499,7.8917,0;3.2602,5.884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.5134,8.3892,0;1.52,5.3841,0;-.8305,6.9503,0;-1.3317,7.8156,0;-1.5137,7.1323,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;-1.299,5.7604,0;2.1717,3.2489,0;
Duplicates	DB07085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07085.sdf