CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00693 (768)

Formula C₂₀H₁₂O₅

MW 332.31

InChIKey GNBHRKFJIUUOQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.6658

PSA 75.99

MR 88.7435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.6015

PM7_Total_Energy_ev -4094.02232

PM7_Electronic_Energy_ev -30540.94506

PM7_Dipole_Debye 5.77597

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 312.1

PM7_COSMO_Volue_cubic_ang 360.71

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.057605785123967

OPENEYE_Name 3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one

SMILES c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O

Canonical_SMILES Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O

InChI 1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

InChI_3D 1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,17,18,11,12,13,14,15,16,19,20,24,25,21,22,23/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5;s6;s9d13;s10d14;s7d9;s8d10;s11;s12s13s14;d19;s15s16;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-.5449,-4.5604,0;2.8435,-5.2807,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;

Duplicates DB00693

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00693.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00693.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00693.sdf

Formula	C₂₀H₁₂O₅
MW	332.31
InChIKey	GNBHRKFJIUUOQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.6658
PSA	75.99
MR	88.7435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.6015
PM7_Total_Energy_ev	-4094.02232
PM7_Electronic_Energy_ev	-30540.94506
PM7_Dipole_Debye	5.77597
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	312.1
PM7_COSMO_Volue_cubic_ang	360.71
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.057605785123967
OPENEYE_Name	3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
Canonical_SMILES	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O
InChI	1/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
InChI_3D	1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,17,18,11,12,13,14,15,16,19,20,24,25,21,22,23/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5;s6;s9d13;s10d14;s7d9;s8d10;s11;s12s13s14;d19;s15s16;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-.5449,-4.5604,0;2.8435,-5.2807,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;
Duplicates	DB00693
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00693.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00693.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00693.sdf