CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07030_t1 (6376)

Formula C₁₆H₁₂ClN₂O₆

MW 363.73

InChIKey VABIMMIJVWNHFI-CRNIKQHBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.5557

PSA 121.45

MR 90.828

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.96748

PM7_Total_Energy_ev -4537.56642

PM7_Electronic_Energy_ev -32910.19824

PM7_Dipole_Debye 7.66899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.715

PM7_LUMO_Energy_ev 1.673

PM7_COSMO_Area_square_ang 324.25

PM7_COSMO_Volue_cubic_ang 394.16

PM7_Electron_Affinity_ev -1.673

PM7_Ionization_Energy_ev 5.715

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -2.021

PM7_Electronigativity_ev 2.021

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 0.5528479967514889

OPENEYE_Name 2-[5-chloro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate

SMILES c1cc(cc(c1)N(=O)=O)CNC(=O)c2ccc(cc2OCC(=O)[O-])Cl

Canonical_SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)N(=O)=O

InChI 1/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)/p-1/fC16H12ClN2O6/h18H/q-1

InChI_3D 1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)

AuxInfo 1/1/N:1,3,4,5,2,6,7,15,16,9,12,10,8,11,14,13,25,17,18,21,23,20,19,22,24/E:(20,21)(23,24)/F:m/E:m/CRV:19.5/rA:37nCCCCCCCCCCCCCCCCNNOOOOO-OClHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s7d8;s5d7;s8;;s9;s14;s13s15;s10;d18;d13;d14;d18;s14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;5.1955,-.0063,0;;-.8675,1.5027,0;6.0653,-.5101,0;.8675,1.5027,0;5.1956,-2.0114,0;4.3301,-.5075,0;.8675,.4975,0;0,2.0104,0;4.3258,-1.5075,0;6.0697,-1.5152,0;3.4648,-.0063,0;3.4525,-4.005,0;1.7328,-.0038,0;3.4554,-3.005,0;2.5981,-.505,0;0,3.0104,0;-.866,3.5104,0;3.4663,.9937,0;2.585,-4.5025,0;.866,3.5104,0;4.3171,-4.5075,0;3.4583,-2.005,0;6.935,-2.0165,0;-1.3001,.2469,0;5.1955,.4937,0;0,-.5,0;-1.3012,1.7514,0;6.4979,-.2595,0;1.3012,1.7514,0;5.1934,-2.5114,0;1.9834,.4289,0;1.4822,-.4364,0;2.9554,-3.0036,0;3.9554,-3.0065,0;2.5974,-1.005,0;

Duplicates DB07030_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t1.sdf

Formula	C₁₆H₁₂ClN₂O₆
MW	363.73
InChIKey	VABIMMIJVWNHFI-CRNIKQHBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.5557
PSA	121.45
MR	90.828
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.96748
PM7_Total_Energy_ev	-4537.56642
PM7_Electronic_Energy_ev	-32910.19824
PM7_Dipole_Debye	7.66899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.715
PM7_LUMO_Energy_ev	1.673
PM7_COSMO_Area_square_ang	324.25
PM7_COSMO_Volue_cubic_ang	394.16
PM7_Electron_Affinity_ev	-1.673
PM7_Ionization_Energy_ev	5.715
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-2.021
PM7_Electronigativity_ev	2.021
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	0.5528479967514889
OPENEYE_Name	2-[5-chloro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
SMILES	c1cc(cc(c1)N(=O)=O)CNC(=O)c2ccc(cc2OCC(=O)[O-])Cl
Canonical_SMILES	OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)N(=O)=O
InChI	1/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)/p-1/fC16H12ClN2O6/h18H/q-1
InChI_3D	1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
AuxInfo	1/1/N:1,3,4,5,2,6,7,15,16,9,12,10,8,11,14,13,25,17,18,21,23,20,19,22,24/E:(20,21)(23,24)/F:m/E:m/CRV:19.5/rA:37nCCCCCCCCCCCCCCCCNNOOOOO-OClHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s7d8;s5d7;s8;;s9;s14;s13s15;s10;d18;d13;d14;d18;s14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;5.1955,-.0063,0;;-.8675,1.5027,0;6.0653,-.5101,0;.8675,1.5027,0;5.1956,-2.0114,0;4.3301,-.5075,0;.8675,.4975,0;0,2.0104,0;4.3258,-1.5075,0;6.0697,-1.5152,0;3.4648,-.0063,0;3.4525,-4.005,0;1.7328,-.0038,0;3.4554,-3.005,0;2.5981,-.505,0;0,3.0104,0;-.866,3.5104,0;3.4663,.9937,0;2.585,-4.5025,0;.866,3.5104,0;4.3171,-4.5075,0;3.4583,-2.005,0;6.935,-2.0165,0;-1.3001,.2469,0;5.1955,.4937,0;0,-.5,0;-1.3012,1.7514,0;6.4979,-.2595,0;1.3012,1.7514,0;5.1934,-2.5114,0;1.9834,.4289,0;1.4822,-.4364,0;2.9554,-3.0036,0;3.9554,-3.0065,0;2.5974,-1.005,0;
Duplicates	DB07030_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t1.sdf