CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12818_s0 (10591)

Formula C₁₃H₁₂O₆

MW 264.23

InChIKey BPZCXUROMKDLGX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 0.6

logP 1.6953

PSA 96.97

MR 67.3508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.90163

PM7_Total_Energy_ev -3530.49822

PM7_Electronic_Energy_ev -21864.5026

PM7_Dipole_Debye 4.25568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 270.34

PM7_COSMO_Volue_cubic_ang 288.56

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 3.133344451704883

OPENEYE_Name (2~{S})-2-(8-hydroxy-6-methoxy-1-oxo-isochromen-3-yl)propanoic acid

SMILES c1c2c(c(cc1OC)O)c(=O)oc(c2)C(C(=O)O)C

Canonical_SMILES COc1cc2cc(oc(=O)c2c(c1)O)[C@@H](C(=O)O)C

InChI 1/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:11,12,1,7,2,13,3,5,6,9,4,10,8,17,15,18,14,19,16/E:(15,16)/F:11,12,1,7,2,13,3,5,6,9,4,10,8,17,18,15,14,19,16/rA:31cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;;;s9s10s11;d8;d10;s8s9;s6;s10;s5s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s17;s18;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;5.2055,-1.0082,0;4.8431,.3588,0;-1.732,-.0025,0;4.3408,-.5059,0;2.6051,2.5109,0;5.2028,-2.0082,0;3.4774,1.0034,0;.8676,2.5138,0;6.0728,-.5105,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.4108,.6099,0;5.2754,.1076,0;5.0943,.7911,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.0896,-.9383,0;.4345,2.7636,0;6.5052,-.7617,0;

Duplicates DB12818_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12818_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12818_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12818_s0.sdf

Formula	C₁₃H₁₂O₆
MW	264.23
InChIKey	BPZCXUROMKDLGX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	0.6
logP	1.6953
PSA	96.97
MR	67.3508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.90163
PM7_Total_Energy_ev	-3530.49822
PM7_Electronic_Energy_ev	-21864.5026
PM7_Dipole_Debye	4.25568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	270.34
PM7_COSMO_Volue_cubic_ang	288.56
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	3.133344451704883
OPENEYE_Name	(2~{S})-2-(8-hydroxy-6-methoxy-1-oxo-isochromen-3-yl)propanoic acid
SMILES	c1c2c(c(cc1OC)O)c(=O)oc(c2)C(C(=O)O)C
Canonical_SMILES	COc1cc2cc(oc(=O)c2c(c1)O)[C@@H](C(=O)O)C
InChI	1/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:11,12,1,7,2,13,3,5,6,9,4,10,8,17,15,18,14,19,16/E:(15,16)/F:11,12,1,7,2,13,3,5,6,9,4,10,8,17,18,15,14,19,16/rA:31cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;;;s9s10s11;d8;d10;s8s9;s6;s10;s5s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s17;s18;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;5.2055,-1.0082,0;4.8431,.3588,0;-1.732,-.0025,0;4.3408,-.5059,0;2.6051,2.5109,0;5.2028,-2.0082,0;3.4774,1.0034,0;.8676,2.5138,0;6.0728,-.5105,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.4108,.6099,0;5.2754,.1076,0;5.0943,.7911,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;4.0896,-.9383,0;.4345,2.7636,0;6.5052,-.7617,0;
Duplicates	DB12818_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12818_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12818_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12818_s0.sdf