CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07185 (6575)

Formula C₁₅H₁₂ClNO₄

MW 305.72

InChIKey LXSDGQYDSDIUPN-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.1287

PSA 75.63

MR 78.737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.00816

PM7_Total_Energy_ev -3638.4849

PM7_Electronic_Energy_ev -22913.20278

PM7_Dipole_Debye 4.95412

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 314.54

PM7_COSMO_Volue_cubic_ang 332.56

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.2730892485619876

OPENEYE_Name 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl

Canonical_SMILES O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)Cl

InChI 1/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,15,12,11,9,10,14,13,21,16,18,17,19,20/E:(5,6)(7,8)(19,20)/F:1,2,3,4,7,8,5,6,15,12,11,9,10,14,13,21,16,18,19,17,20/E:(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s14;s10s14;d13;d14;s13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.0029,7.0104,0;.8646,5.5079,0;.8676,7.513,0;1.7351,6.0105,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1.7411,7.0156,0;1.735,2.0001,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;1.7379,3.0001,0;-.866,5.5104,0;2.6071,7.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4363,7.2598,0;.8639,5.0079,0;.8661,8.013,0;2.1674,5.7592,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB07185

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07185.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07185.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07185.sdf

Formula	C₁₅H₁₂ClNO₄
MW	305.72
InChIKey	LXSDGQYDSDIUPN-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.1287
PSA	75.63
MR	78.737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.00816
PM7_Total_Energy_ev	-3638.4849
PM7_Electronic_Energy_ev	-22913.20278
PM7_Dipole_Debye	4.95412
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	314.54
PM7_COSMO_Volue_cubic_ang	332.56
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.2730892485619876
OPENEYE_Name	2-[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl
Canonical_SMILES	O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)Cl
InChI	1/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,15,12,11,9,10,14,13,21,16,18,17,19,20/E:(5,6)(7,8)(19,20)/F:1,2,3,4,7,8,5,6,15,12,11,9,10,14,13,21,16,18,19,17,20/E:(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;s14;s10s14;d13;d14;s13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.0029,7.0104,0;.8646,5.5079,0;.8676,7.513,0;1.7351,6.0105,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;1.7411,7.0156,0;1.735,2.0001,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;1.7379,3.0001,0;-.866,5.5104,0;2.6071,7.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4363,7.2598,0;.8639,5.0079,0;.8661,8.013,0;2.1674,5.7592,0;-1.366,4.5104,0;-.366,4.5104,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB07185
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07185.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07185.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07185.sdf