CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02450 (2722)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey ASEJDWRSZYAIOT-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.6021

PSA 93.06

MR 89.5366

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.28108

PM7_Total_Energy_ev -4348.25306

PM7_Electronic_Energy_ev -32132.54842

PM7_Dipole_Debye 1.25714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 343.7

PM7_COSMO_Volue_cubic_ang 400.85

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.3502394526795896

OPENEYE_Name (2~{S},3~{S})-2-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-butanedioic acid

SMILES c1ccc(cc1)CC(C(=O)O)C(C(=O)O)Cc2ccc3c(c2)OCO3

Canonical_SMILES OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc2c(c1)OCO2

InChI 1/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,17,8,15,9,10,18,19,11,12,13,14,20,24,21,25,22,23/E:(2,3)(4,5)(20,21)(22,23)/F:1,2,3,4,5,6,7,16,17,8,15,9,10,18,19,11,12,13,14,24,20,25,21,22,23/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s9;s10;s13s16;s14s17s18;d13;d14;s11s15;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;/rC:-6.0663,-4.5195,0;-6.0706,-3.5195,0;-5.201,-5.0208,0;-5.2007,-3.0157,0;-4.3311,-4.517,0;;.868,.5079,0;.868,-1.5037,0;-4.3266,-3.5119,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.0948,-3.3748,0;-2.2319,-1.1429,0;3.2858,-.5036,0;-3.4613,-3.0107,0;-.8653,-1.507,0;-2.596,-2.5094,0;-1.7306,-2.0082,0;-2.5935,-4.2415,0;-1.7331,-.2762,0;2.6938,.311,0;2.6938,-1.3184,0;-1.0948,-3.3734,0;-3.2319,-1.1443,0;-6.4989,-4.7701,0;-6.5043,-3.2707,0;-5.201,-5.5208,0;-5.2029,-2.5157,0;-3.8985,-4.7677,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.8466,-2.0768,0;-1.48,-2.4409,0;-.8442,-3.806,0;-3.4825,-.7116,0;

Duplicates DB02450

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02450.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02450.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02450.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	ASEJDWRSZYAIOT-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.6021
PSA	93.06
MR	89.5366
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.28108
PM7_Total_Energy_ev	-4348.25306
PM7_Electronic_Energy_ev	-32132.54842
PM7_Dipole_Debye	1.25714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	343.7
PM7_COSMO_Volue_cubic_ang	400.85
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.3502394526795896
OPENEYE_Name	(2~{S},3~{S})-2-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-butanedioic acid
SMILES	c1ccc(cc1)CC(C(=O)O)C(C(=O)O)Cc2ccc3c(c2)OCO3
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChI	1/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,17,8,15,9,10,18,19,11,12,13,14,20,24,21,25,22,23/E:(2,3)(4,5)(20,21)(22,23)/F:1,2,3,4,5,6,7,16,17,8,15,9,10,18,19,11,12,13,14,24,20,25,21,22,23/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s9;s10;s13s16;s14s17s18;d13;d14;s11s15;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;/rC:-6.0663,-4.5195,0;-6.0706,-3.5195,0;-5.201,-5.0208,0;-5.2007,-3.0157,0;-4.3311,-4.517,0;;.868,.5079,0;.868,-1.5037,0;-4.3266,-3.5119,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.0948,-3.3748,0;-2.2319,-1.1429,0;3.2858,-.5036,0;-3.4613,-3.0107,0;-.8653,-1.507,0;-2.596,-2.5094,0;-1.7306,-2.0082,0;-2.5935,-4.2415,0;-1.7331,-.2762,0;2.6938,.311,0;2.6938,-1.3184,0;-1.0948,-3.3734,0;-3.2319,-1.1443,0;-6.4989,-4.7701,0;-6.5043,-3.2707,0;-5.201,-5.5208,0;-5.2029,-2.5157,0;-3.8985,-4.7677,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.8466,-2.0768,0;-1.48,-2.4409,0;-.8442,-3.806,0;-3.4825,-.7116,0;
Duplicates	DB02450
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02450.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02450.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02450.sdf