CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06235 (5743)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey XGOYIMQSIKSOBS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.1901

PSA 67.51

MR 81.4668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.86047

PM7_Total_Energy_ev -3458.59212

PM7_Electronic_Energy_ev -24063.02824

PM7_Dipole_Debye 4.18558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 288.07

PM7_COSMO_Volue_cubic_ang 330.67

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 3.038883156434688

OPENEYE_Name 2-(5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid

SMILES c1cc2c(c(c1)CC(=O)O)oc3c(c2=O)ccc(c3C)C

Canonical_SMILES OC(=O)Cc1cccc2c1oc1c(C)c(C)ccc1c2=O

InChI 1/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,4,2,5,3,17,8,10,9,6,7,14,13,12,11,19,21,18,20/E:(18,19)/F:15,16,1,4,2,5,3,17,8,10,9,6,7,14,13,12,11,21,19,18,20/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;s6s7;;s8;s10;s9s14;d13;d14;s11s12;s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;.8673,-3.5033,0;6.7304,-1.8819,0;4.3412,-2.5068,0;.8676,-2.5033,0;2.5985,1.5067,0;.0011,-4.003,0;2.6038,-1.5046,0;1.7331,-4.0036,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;6.9809,-1.4491,0;6.48,-2.3146,0;7.1632,-2.1323,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;1.733,-4.5036,0;

Duplicates DB06235

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06235.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06235.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06235.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	XGOYIMQSIKSOBS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.1901
PSA	67.51
MR	81.4668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.86047
PM7_Total_Energy_ev	-3458.59212
PM7_Electronic_Energy_ev	-24063.02824
PM7_Dipole_Debye	4.18558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	288.07
PM7_COSMO_Volue_cubic_ang	330.67
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	3.038883156434688
OPENEYE_Name	2-(5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid
SMILES	c1cc2c(c(c1)CC(=O)O)oc3c(c2=O)ccc(c3C)C
Canonical_SMILES	OC(=O)Cc1cccc2c1oc1c(C)c(C)ccc1c2=O
InChI	1/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,4,2,5,3,17,8,10,9,6,7,14,13,12,11,19,21,18,20/E:(18,19)/F:15,16,1,4,2,5,3,17,8,10,9,6,7,14,13,12,11,21,19,18,20/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;s6s7;;s8;s10;s9s14;d13;d14;s11s12;s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;.8673,-3.5033,0;6.7304,-1.8819,0;4.3412,-2.5068,0;.8676,-2.5033,0;2.5985,1.5067,0;.0011,-4.003,0;2.6038,-1.5046,0;1.7331,-4.0036,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;6.9809,-1.4491,0;6.48,-2.3146,0;7.1632,-2.1323,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;1.733,-4.5036,0;
Duplicates	DB06235
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06235.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06235.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06235.sdf