CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08332 (7920)

Formula C₁₈H₁₆O₄

MW 296.32

InChIKey IOWYALZFEJOVHO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.3337

PSA 55.76

MR 79.7278

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.12062

PM7_Total_Energy_ev -3605.22845

PM7_Electronic_Energy_ev -26707.60203

PM7_Dipole_Debye 2.50182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 296.78

PM7_COSMO_Volue_cubic_ang 342.9

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.6473552001740646

OPENEYE_Name 3-(8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl)propanoic acid

SMILES c1ccc2c(c1)C3(c4ccccc4C2(OO3)CCC(=O)O)C

Canonical_SMILES OC(=O)CC[C@]12OO[C@](c3c1cccc3)(c1c2cccc1)C

InChI 1/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,13,14,15,19,22,20,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(19,20)/F:16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,13,14,15,22,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10;s11s12;s14;s13;s15s17;d13;s14;s15s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s22;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.6356,5.1119,0;3.6356,-.6944,0;3.6356,2.1119,0;3.6375,-2.4444,0;3.6356,4.1119,0;3.6356,3.1119,0;4.5016,5.6119,0;4.3877,-.0354,0;4.4159,1.3678,0;2.7696,5.6119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.1375,-2.4439,0;3.1375,-2.4449,0;3.638,-2.9444,0;4.1356,4.1119,0;3.1356,4.1119,0;3.1356,3.1119,0;4.1356,3.1119,0;2.7696,6.1119,0;

Duplicates DB08332

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08332.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08332.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08332.sdf

Formula	C₁₈H₁₆O₄
MW	296.32
InChIKey	IOWYALZFEJOVHO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.3337
PSA	55.76
MR	79.7278
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.12062
PM7_Total_Energy_ev	-3605.22845
PM7_Electronic_Energy_ev	-26707.60203
PM7_Dipole_Debye	2.50182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	296.78
PM7_COSMO_Volue_cubic_ang	342.9
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.6473552001740646
OPENEYE_Name	3-(8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl)propanoic acid
SMILES	c1ccc2c(c1)C3(c4ccccc4C2(OO3)CCC(=O)O)C
Canonical_SMILES	OC(=O)CC[C@]12OO[C@](c3c1cccc3)(c1c2cccc1)C
InChI	1/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,13,14,15,19,22,20,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(19,20)/F:16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,13,14,15,22,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10;s11s12;s14;s13;s15s17;d13;s14;s15s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s22;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.6356,5.1119,0;3.6356,-.6944,0;3.6356,2.1119,0;3.6375,-2.4444,0;3.6356,4.1119,0;3.6356,3.1119,0;4.5016,5.6119,0;4.3877,-.0354,0;4.4159,1.3678,0;2.7696,5.6119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.1375,-2.4439,0;3.1375,-2.4449,0;3.638,-2.9444,0;4.1356,4.1119,0;3.1356,4.1119,0;3.1356,3.1119,0;4.1356,3.1119,0;2.7696,6.1119,0;
Duplicates	DB08332
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08332.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08332.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08332.sdf