CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08541 (8153)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey HHXSOTFPYPQSBU-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 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.5095

PSA 83.83

MR 75.7473

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.70968

PM7_Total_Energy_ev -3631.1783

PM7_Electronic_Energy_ev -24436.67916

PM7_Dipole_Debye 5.35978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 289.11

PM7_COSMO_Volue_cubic_ang 318.07

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.2075095060760486

OPENEYE_Name 2-[(3~{S})-9-hydroxy-1-methyl-10-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetic acid

SMILES c1cc2c(c(c1)O)C(=O)C3=C(OC(CC3=C2)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@H]1OC(=C2C(=Cc3c(C2=O)c(O)ccc3)C1)C

InChI 1/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

AuxInfo 1/1/N:15,1,2,3,7,13,16,11,4,10,14,6,12,9,5,8,20,18,21,17,19/E:(18,19)/F:15,1,2,3,7,13,16,11,4,10,14,6,12,9,5,8,20,21,18,17,19/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s8;d7s9;d9;;s10;s13;s11;s12s14;d8;d12;s11s14;s6;s12;s1;s2;s3;s7;s13;s13;s14;s15;s15;s15;s16;s16;s20;s21;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4738,-1.0059,0;3.4735,.0022,0;4.3422,-1.5069,0;7.9235,-.4755,0;4.3415,.5093,0;5.2154,.0028,0;4.3412,-2.5069,0;6.9387,-.3016,0;2.6028,-2.5045,0;8.2652,-1.4153,0;5.2158,-1.0053,0;.8676,-2.5034,0;8.5665,.2903,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;2.5999,1.0067,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;4.8412,-2.5074,0;3.8412,-2.5064,0;4.3407,-3.0069,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;9.0589,.2034,0;

Duplicates DB08541

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08541.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08541.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08541.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	HHXSOTFPYPQSBU-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	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.5095
PSA	83.83
MR	75.7473
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.70968
PM7_Total_Energy_ev	-3631.1783
PM7_Electronic_Energy_ev	-24436.67916
PM7_Dipole_Debye	5.35978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	289.11
PM7_COSMO_Volue_cubic_ang	318.07
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.2075095060760486
OPENEYE_Name	2-[(3~{S})-9-hydroxy-1-methyl-10-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(OC(CC3=C2)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@H]1OC(=C2C(=Cc3c(C2=O)c(O)ccc3)C1)C
InChI	1/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1
AuxInfo	1/1/N:15,1,2,3,7,13,16,11,4,10,14,6,12,9,5,8,20,18,21,17,19/E:(18,19)/F:15,1,2,3,7,13,16,11,4,10,14,6,12,9,5,8,20,21,18,17,19/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s8;d7s9;d9;;s10;s13;s11;s12s14;d8;d12;s11s14;s6;s12;s1;s2;s3;s7;s13;s13;s14;s15;s15;s15;s16;s16;s20;s21;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4738,-1.0059,0;3.4735,.0022,0;4.3422,-1.5069,0;7.9235,-.4755,0;4.3415,.5093,0;5.2154,.0028,0;4.3412,-2.5069,0;6.9387,-.3016,0;2.6028,-2.5045,0;8.2652,-1.4153,0;5.2158,-1.0053,0;.8676,-2.5034,0;8.5665,.2903,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;2.5999,1.0067,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;4.8412,-2.5074,0;3.8412,-2.5064,0;4.3407,-3.0069,0;6.8518,-.794,0;7.0257,.1908,0;1.3005,-2.7535,0;9.0589,.2034,0;
Duplicates	DB08541
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08541.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08541.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08541.sdf