CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07030_t0 (6375)

Formula C₁₆H₁₃ClN₂O₆

MW 364.74

InChIKey VABIMMIJVWNHFI-CMLSCEPHNA-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 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 3.4471

PSA 125.29

MR 89.2475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.48068

PM7_Total_Energy_ev -4548.64269

PM7_Electronic_Energy_ev -33000.94983

PM7_Dipole_Debye 2.8333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 331.1

PM7_COSMO_Volue_cubic_ang 392.29

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -5.7365

PM7_Electronigativity_ev 5.7365

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 3.88196676300578

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

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)/f/h18,20H

InChI_3D 1S/C16H14ClN2O6/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)(H,23,24)

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:1,3,4,5,2,6,7,15,16,9,12,10,8,11,14,13,25,17,18,23,21,20,19,22,24/E:(23,24)/CRV:19.5/rA:38nCCCCCCCCCCCCCCCCNN+O-OOOOOClHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s7d8;s5d7;s8;;s9;s14;s13s15;s10;s18;d13;d14;d18;s14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s23;/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;4.3156,-5.0075,0;

Duplicates DB07030_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t0.sdf

Formula	C₁₆H₁₃ClN₂O₆
MW	364.74
InChIKey	VABIMMIJVWNHFI-CMLSCEPHNA-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	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	3.4471
PSA	125.29
MR	89.2475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.48068
PM7_Total_Energy_ev	-4548.64269
PM7_Electronic_Energy_ev	-33000.94983
PM7_Dipole_Debye	2.8333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	331.1
PM7_COSMO_Volue_cubic_ang	392.29
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-5.7365
PM7_Electronigativity_ev	5.7365
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	3.88196676300578
OPENEYE_Name	2-[5-chloro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
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)/f/h18,20H
InChI_3D	1S/C16H14ClN2O6/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)(H,23,24)
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:1,3,4,5,2,6,7,15,16,9,12,10,8,11,14,13,25,17,18,23,21,20,19,22,24/E:(23,24)/CRV:19.5/rA:38nCCCCCCCCCCCCCCCCNN+O-OOOOOClHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3d6;d4s6;s7d8;s5d7;s8;;s9;s14;s13s15;s10;s18;d13;d14;d18;s14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s23;/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;4.3156,-5.0075,0;
Duplicates	DB07030_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07030_t0.sdf