CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08077 (7624)

Formula C₁₇H₁₆Cl₂N₂O₄

MW 383.23

InChIKey OYJPTSMWFKGZJM-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 1

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 3.75

logP 5.0254

PSA 87.66

MR 97.9062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.35993

PM7_Total_Energy_ev -4391.84992

PM7_Electronic_Energy_ev -30448.28944

PM7_Dipole_Debye 4.28673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 377.19

PM7_COSMO_Volue_cubic_ang 417.82

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.9788832609744333

OPENEYE_Name 2-[4-[(3,5-dichlorophenyl)carbamoylamino]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(ccc1NC(=O)Nc2cc(cc(c2)Cl)Cl)OC(C(=O)O)(C)C

Canonical_SMILES O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C

InChI 1/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)/f/h20-22H

InChI_3D 1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)

AuxInfo 1/1/N:15,16,1,2,3,4,7,5,6,11,12,8,9,10,13,14,17,24,25,18,19,20,22,21,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)(22,23)/F:15,16,1,2,3,4,7,5,6,11,12,8,9,10,13,14,17,24,25,18,19,22,20,21,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;;;;s13s15s16;s8s14;s9s14;d13;d14;s13;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5988,-2.5012,0;-1.7335,-4.0052,0;-3.4685,-4.0027,0;;-1.7321,-3,0;0,2.0104,0;-3.467,-2.9975,0;-2.6017,-4.5116,0;-1.7321,4.0104,0;-.866,-1.5,0;-.366,4.3764,0;-1.366,2.6444,0;-.866,3.5104,0;0,-1,0;-.866,-2.5,0;-1.7321,5.0104,0;-1.7321,-1,0;-2.5981,3.5104,0;0,3.0104,0;-4.3316,-2.495,0;-2.6032,-5.5116,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5981,-2.0012,0;-1.3001,-4.2545,0;-3.9026,-4.2508,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;.433,-1.25,0;-.433,-2.75,0;-3.0311,3.7604,0;

Duplicates DB08077

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08077.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08077.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08077.sdf

Formula	C₁₇H₁₆Cl₂N₂O₄
MW	383.23
InChIKey	OYJPTSMWFKGZJM-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	1
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	3.75
logP	5.0254
PSA	87.66
MR	97.9062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.35993
PM7_Total_Energy_ev	-4391.84992
PM7_Electronic_Energy_ev	-30448.28944
PM7_Dipole_Debye	4.28673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	377.19
PM7_COSMO_Volue_cubic_ang	417.82
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.9788832609744333
OPENEYE_Name	2-[4-[(3,5-dichlorophenyl)carbamoylamino]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1NC(=O)Nc2cc(cc(c2)Cl)Cl)OC(C(=O)O)(C)C
Canonical_SMILES	O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C
InChI	1/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)/f/h20-22H
InChI_3D	1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
AuxInfo	1/1/N:15,16,1,2,3,4,7,5,6,11,12,8,9,10,13,14,17,24,25,18,19,20,22,21,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)(22,23)/F:15,16,1,2,3,4,7,5,6,11,12,8,9,10,13,14,17,24,25,18,19,22,20,21,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;;;;s13s15s16;s8s14;s9s14;d13;d14;s13;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5988,-2.5012,0;-1.7335,-4.0052,0;-3.4685,-4.0027,0;;-1.7321,-3,0;0,2.0104,0;-3.467,-2.9975,0;-2.6017,-4.5116,0;-1.7321,4.0104,0;-.866,-1.5,0;-.366,4.3764,0;-1.366,2.6444,0;-.866,3.5104,0;0,-1,0;-.866,-2.5,0;-1.7321,5.0104,0;-1.7321,-1,0;-2.5981,3.5104,0;0,3.0104,0;-4.3316,-2.495,0;-2.6032,-5.5116,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5981,-2.0012,0;-1.3001,-4.2545,0;-3.9026,-4.2508,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;.433,-1.25,0;-.433,-2.75,0;-3.0311,3.7604,0;
Duplicates	DB08077
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08077.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08077.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08077.sdf