CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07968 (7479)

Formula C₁₅H₁₂ClFN₂O₄

MW 338.72

InChIKey RFOBTYLRURSVJE-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6191

PSA 87.66

MR 82.3369

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.68451

PM7_Total_Energy_ev -4290.22015

PM7_Electronic_Energy_ev -27662.78253

PM7_Dipole_Debye 5.66905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 329.24

PM7_COSMO_Volue_cubic_ang 358.25

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 3.3897324501032347

OPENEYE_Name 2-chloro-4-fluoro-~{N}-[(5-hydroxy-2-methoxy-phenyl)carbamoyl]benzamide

SMILES c1cc(cc(c1C(=O)NC(=O)Nc2cc(ccc2OC)O)Cl)F

Canonical_SMILES COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O

InChI 1/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)/f/h18-19H

InChI_3D 1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)

AuxInfo 1/1/N:15,4,2,1,3,6,5,11,9,7,12,8,10,13,14,23,22,16,17,20,18,19,21/F:m/rA:35nCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2d5;s3d8;s4d6;s6d7;s7;;;s8s14;s13s14;d13;d14;s9;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s17;s20;/rC:-.8675,.4975,0;-6.943,2.9796,0;-6.0754,3.4873,0;;-6.0666,1.4822,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1991,1.9899,0;-6.9342,1.9796,0;-5.1991,2.9951,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3419,4.5002,0;-4.3316,1.4925,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-3.47,2.995,0;-7.7972,1.4745,0;-4.336,3.5002,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-7.3778,3.2264,0;-6.0799,3.9873,0;0,-.5,0;-6.0644,.9822,0;1.3012,1.7514,0;-4.8419,4.4972,0;-3.8419,4.5031,0;-4.3449,5.0001,0;-4.3301,.9925,0;-2.5981,.9976,0;-7.7943,.9745,0;

Duplicates DB07968

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07968.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07968.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07968.sdf

Formula	C₁₅H₁₂ClFN₂O₄
MW	338.72
InChIKey	RFOBTYLRURSVJE-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6191
PSA	87.66
MR	82.3369
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.68451
PM7_Total_Energy_ev	-4290.22015
PM7_Electronic_Energy_ev	-27662.78253
PM7_Dipole_Debye	5.66905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	329.24
PM7_COSMO_Volue_cubic_ang	358.25
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	3.3897324501032347
OPENEYE_Name	2-chloro-4-fluoro-~{N}-[(5-hydroxy-2-methoxy-phenyl)carbamoyl]benzamide
SMILES	c1cc(cc(c1C(=O)NC(=O)Nc2cc(ccc2OC)O)Cl)F
Canonical_SMILES	COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O
InChI	1/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)/f/h18-19H
InChI_3D	1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
AuxInfo	1/1/N:15,4,2,1,3,6,5,11,9,7,12,8,10,13,14,23,22,16,17,20,18,19,21/F:m/rA:35nCCCCCCCCCCCCCCCNNOOOOFClHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2d5;s3d8;s4d6;s6d7;s7;;;s8s14;s13s14;d13;d14;s9;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s17;s20;/rC:-.8675,.4975,0;-6.943,2.9796,0;-6.0754,3.4873,0;;-6.0666,1.4822,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1991,1.9899,0;-6.9342,1.9796,0;-5.1991,2.9951,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3419,4.5002,0;-4.3316,1.4925,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-3.47,2.995,0;-7.7972,1.4745,0;-4.336,3.5002,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-7.3778,3.2264,0;-6.0799,3.9873,0;0,-.5,0;-6.0644,.9822,0;1.3012,1.7514,0;-4.8419,4.4972,0;-3.8419,4.5031,0;-4.3449,5.0001,0;-4.3301,.9925,0;-2.5981,.9976,0;-7.7943,.9745,0;
Duplicates	DB07968
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07968.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07968.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07968.sdf