CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12058 (9787)

Formula C₂₀H₁₈O₈

MW 386.36

InChIKey BCPQOBQIVJZOFL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.9492

PSA 104.43

MR 100.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.21467

PM7_Total_Energy_ev -5059.72035

PM7_Electronic_Energy_ev -37301.64336

PM7_Dipole_Debye 5.88918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 394.2

PM7_COSMO_Volue_cubic_ang 426.64

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.9233486883198

OPENEYE_Name 2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-chromen-7-yl]oxyacetic acid

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3OC)OCC(=O)O)OC)OC

Canonical_SMILES COc1cc(OCC(=O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)OC)OC

InChI 1/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,1,2,3,5,4,13,20,6,11,15,9,14,10,12,8,16,7,21,22,24,25,26,27,28,23/E:(22,23)/F:17,18,19,1,2,3,5,4,13,20,6,11,15,9,14,10,12,8,16,7,21,24,22,25,26,27,28,23/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;;s16;d15;d16;s8s14;s16;s9s17;s10s18;s12s19;s11s20;s1;s2;s3;s4;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.5966,.4979,0;6.9464,4.0016,0;7.8206,1.4931,0;.0012,-1.9973,0;-1.732,1.0005,0;2.5998,-1.5032,0;-3.4641,.9953,0;2.6052,1.5109,0;-2.5936,-.5021,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.0258,-.7534,0;

Duplicates DB12058

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12058.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12058.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12058.sdf

Formula	C₂₀H₁₈O₈
MW	386.36
InChIKey	BCPQOBQIVJZOFL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.9492
PSA	104.43
MR	100.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.21467
PM7_Total_Energy_ev	-5059.72035
PM7_Electronic_Energy_ev	-37301.64336
PM7_Dipole_Debye	5.88918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	394.2
PM7_COSMO_Volue_cubic_ang	426.64
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.9233486883198
OPENEYE_Name	2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-chromen-7-yl]oxyacetic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3OC)OCC(=O)O)OC)OC
Canonical_SMILES	COc1cc(OCC(=O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)OC)OC
InChI	1/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,1,2,3,5,4,13,20,6,11,15,9,14,10,12,8,16,7,21,22,24,25,26,27,28,23/E:(22,23)/F:17,18,19,1,2,3,5,4,13,20,6,11,15,9,14,10,12,8,16,7,21,24,22,25,26,27,28,23/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;;s16;d15;d16;s8s14;s16;s9s17;s10s18;s12s19;s11s20;s1;s2;s3;s4;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.5966,.4979,0;6.9464,4.0016,0;7.8206,1.4931,0;.0012,-1.9973,0;-1.732,1.0005,0;2.5998,-1.5032,0;-3.4641,.9953,0;2.6052,1.5109,0;-2.5936,-.5021,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.0258,-.7534,0;
Duplicates	DB12058
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12058.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12058.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12058.sdf