CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190100 (104194)

Formula C₂₆H₁₆O₆

MW 424.41

InChIKey NPOSMYDPUKBGQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.4581

PSA 85.22

MR 115.259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.38362

PM7_Total_Energy_ev -5179.60319

PM7_Electronic_Energy_ev -42923.91222

PM7_Dipole_Debye 6.27334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 401.02

PM7_COSMO_Volue_cubic_ang 467.87

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.0447589425981874

OPENEYE_Name (3~{S})-3'-hydroxy-6'-(4-hydroxyphenoxy)spiro[isobenzofuran-3,9'-xanthene]-1-one

SMILES c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)Oc6ccc(cc6)O)O

Canonical_SMILES Oc1ccc2c(c1)Oc1c([C@]32OC(=O)c2c3cccc2)ccc(c1)Oc1ccc(cc1)O

InChI 1/C26H16O6/c27-15-5-8-17(9-6-15)30-18-10-12-22-24(14-18)31-23-13-16(28)7-11-21(23)26(22)20-4-2-1-3-19(20)25(29)32-26/h1-14,27-28H

InChI_3D 1S/C26H16O6/c27-15-5-8-17(9-6-15)30-18-10-12-22-24(14-18)31-23-13-16(28)7-11-21(23)26(22)20-4-2-1-3-19(20)25(29)32-26/h1-14,27-28H/t26-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,7,11,12,8,5,6,13,14,21,23,22,24,15,16,17,18,19,20,25,26,30,31,27,32,28,29/E:(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d9;s10;;;d3;d4s15;s5;s6;s13d17;s14d18;s9d10;s11d12;s7d13;s8d14;s15;s16s17s18;d25;s19s20;s25s26;s21;s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s31;/rC:-5.6114,7.8345,0;-5.9204,6.8834,0;-4.6332,8.0424,0;-5.2513,6.1403,0;-5.1962,5.7604,0;-1.7321,5.7604,0;-6.0622,5.2604,0;-.866,5.2604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1962,3.7604,0;-1.7321,3.7604,0;-3.9641,7.2992,0;-4.2731,6.3482,0;-4.3301,5.2604,0;-2.5981,5.2604,0;-4.3301,4.2604,0;-2.5981,4.2604,0;;0,2.0104,0;-6.0622,4.2604,0;-.866,4.2604,0;-2.9641,7.2992,0;-3.4641,5.7604,0;-2.3763,8.1083,0;-3.4641,3.7604,0;-2.6551,6.3482,0;0,-1,0;-6.9282,3.7604,0;0,3.7604,0;-5.9459,8.206,0;-6.4095,6.7795,0;-4.4787,8.5179,0;-5.4058,5.6647,0;-5.1962,6.2604,0;-1.7321,6.2604,0;-6.4952,5.5104,0;-.433,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1962,3.2604,0;-1.7321,3.2604,0;.433,-1.25,0;-6.9282,3.2604,0;

Duplicates ChEBI190100

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190100.sdf

Formula	C₂₆H₁₆O₆
MW	424.41
InChIKey	NPOSMYDPUKBGQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.4581
PSA	85.22
MR	115.259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.38362
PM7_Total_Energy_ev	-5179.60319
PM7_Electronic_Energy_ev	-42923.91222
PM7_Dipole_Debye	6.27334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	401.02
PM7_COSMO_Volue_cubic_ang	467.87
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.0447589425981874
OPENEYE_Name	(3~{S})-3'-hydroxy-6'-(4-hydroxyphenoxy)spiro[isobenzofuran-3,9'-xanthene]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)Oc6ccc(cc6)O)O
Canonical_SMILES	Oc1ccc2c(c1)Oc1c([C@]32OC(=O)c2c3cccc2)ccc(c1)Oc1ccc(cc1)O
InChI	1/C26H16O6/c27-15-5-8-17(9-6-15)30-18-10-12-22-24(14-18)31-23-13-16(28)7-11-21(23)26(22)20-4-2-1-3-19(20)25(29)32-26/h1-14,27-28H
InChI_3D	1S/C26H16O6/c27-15-5-8-17(9-6-15)30-18-10-12-22-24(14-18)31-23-13-16(28)7-11-21(23)26(22)20-4-2-1-3-19(20)25(29)32-26/h1-14,27-28H/t26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,7,11,12,8,5,6,13,14,21,23,22,24,15,16,17,18,19,20,25,26,30,31,27,32,28,29/E:(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d9;s10;;;d3;d4s15;s5;s6;s13d17;s14d18;s9d10;s11d12;s7d13;s8d14;s15;s16s17s18;d25;s19s20;s25s26;s21;s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s31;/rC:-5.6114,7.8345,0;-5.9204,6.8834,0;-4.6332,8.0424,0;-5.2513,6.1403,0;-5.1962,5.7604,0;-1.7321,5.7604,0;-6.0622,5.2604,0;-.866,5.2604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1962,3.7604,0;-1.7321,3.7604,0;-3.9641,7.2992,0;-4.2731,6.3482,0;-4.3301,5.2604,0;-2.5981,5.2604,0;-4.3301,4.2604,0;-2.5981,4.2604,0;;0,2.0104,0;-6.0622,4.2604,0;-.866,4.2604,0;-2.9641,7.2992,0;-3.4641,5.7604,0;-2.3763,8.1083,0;-3.4641,3.7604,0;-2.6551,6.3482,0;0,-1,0;-6.9282,3.7604,0;0,3.7604,0;-5.9459,8.206,0;-6.4095,6.7795,0;-4.4787,8.5179,0;-5.4058,5.6647,0;-5.1962,6.2604,0;-1.7321,6.2604,0;-6.4952,5.5104,0;-.433,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1962,3.2604,0;-1.7321,3.2604,0;.433,-1.25,0;-6.9282,3.2604,0;
Duplicates	ChEBI190100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190100.sdf