CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08464 (8072)

Formula C₁₈H₁₈ClNO₈

MW 411.8

InChIKey GUVWEHNRWHNDRF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.6019

PSA 145.55

MR 100.922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.95207

PM7_Total_Energy_ev -5269.39535

PM7_Electronic_Energy_ev -39085.34236

PM7_Dipole_Debye 7.39326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 394.34

PM7_COSMO_Volue_cubic_ang 441.61

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 2.727485282312015

OPENEYE_Name methyl 3-chloro-2-[3-(2,5-dihydroxy-4-methoxy-anilino)-3-oxo-propyl]-4,6-dihydroxy-benzoate

SMILES c1c(c(cc(c1O)OC)O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC

Canonical_SMILES COc1cc(O)c(cc1O)NC(=O)CCc1c(Cl)c(O)cc(c1C(=O)OC)O

InChI 1/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)/f/h20H

InChI_3D 1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,6,9,7,8,11,10,14,4,12,13,28,19,24,22,23,25,21,20,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2s4;d3s6;s3d7;s2;s5d11;s4;;;;s5;s14s17;s6s14;d13;d14;s7;s8;s9;s11;s10s15;s13s16;s12;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;/rC:-.8675,.4975,0;.875,-6.5051,0;.8675,1.5027,0;1.738,-5,0;.866,-4.5,0;;-.8675,1.5027,0;1.7381,-6.0001,0;.8675,.4975,0;0,2.0104,0;.003,-6.0051,0;-.0059,-5,0;2.6033,-4.4987,0;.866,-1.5,0;.866,3.5104,0;4.3354,-4.4961,0;.866,-3.5,0;.866,-2.5,0;0,-1,0;2.6018,-3.4987,0;1.7321,-1,0;-1.735,2.0001,0;2.6056,-6.4975,0;1.7328,-.0038,0;-.8601,-6.5102,0;0,3.0104,0;3.4701,-4.9974,0;-.8734,-4.5026,0;-1.3001,.2469,0;.8772,-7.0051,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.586,-4.9288,0;4.0847,-4.0635,0;4.768,-4.2455,0;.366,-3.5,0;1.366,-3.5,0;1.366,-2.5,0;.366,-2.5,0;-.433,-1.25,0;-2.1673,1.7489,0;3.0379,-6.2462,0;2.1662,.2456,0;-.8571,-7.0102,0;

Duplicates DB08464

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08464.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08464.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08464.sdf

Formula	C₁₈H₁₈ClNO₈
MW	411.8
InChIKey	GUVWEHNRWHNDRF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.6019
PSA	145.55
MR	100.922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.95207
PM7_Total_Energy_ev	-5269.39535
PM7_Electronic_Energy_ev	-39085.34236
PM7_Dipole_Debye	7.39326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	394.34
PM7_COSMO_Volue_cubic_ang	441.61
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	2.727485282312015
OPENEYE_Name	methyl 3-chloro-2-[3-(2,5-dihydroxy-4-methoxy-anilino)-3-oxo-propyl]-4,6-dihydroxy-benzoate
SMILES	c1c(c(cc(c1O)OC)O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC
Canonical_SMILES	COc1cc(O)c(cc1O)NC(=O)CCc1c(Cl)c(O)cc(c1C(=O)OC)O
InChI	1/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)/f/h20H
InChI_3D	1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,6,9,7,8,11,10,14,4,12,13,28,19,24,22,23,25,21,20,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2s4;d3s6;s3d7;s2;s5d11;s4;;;;s5;s14s17;s6s14;d13;d14;s7;s8;s9;s11;s10s15;s13s16;s12;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;/rC:-.8675,.4975,0;.875,-6.5051,0;.8675,1.5027,0;1.738,-5,0;.866,-4.5,0;;-.8675,1.5027,0;1.7381,-6.0001,0;.8675,.4975,0;0,2.0104,0;.003,-6.0051,0;-.0059,-5,0;2.6033,-4.4987,0;.866,-1.5,0;.866,3.5104,0;4.3354,-4.4961,0;.866,-3.5,0;.866,-2.5,0;0,-1,0;2.6018,-3.4987,0;1.7321,-1,0;-1.735,2.0001,0;2.6056,-6.4975,0;1.7328,-.0038,0;-.8601,-6.5102,0;0,3.0104,0;3.4701,-4.9974,0;-.8734,-4.5026,0;-1.3001,.2469,0;.8772,-7.0051,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.586,-4.9288,0;4.0847,-4.0635,0;4.768,-4.2455,0;.366,-3.5,0;1.366,-3.5,0;1.366,-2.5,0;.366,-2.5,0;-.433,-1.25,0;-2.1673,1.7489,0;3.0379,-6.2462,0;2.1662,.2456,0;-.8571,-7.0102,0;
Duplicates	DB08464
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08464.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08464.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08464.sdf