CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187610 (102023)

Formula C₂₈H₁₆O₅

MW 432.43

InChIKey IXQIUDNVFVTQLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 55

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 4.55

logP 5.9722

PSA 75.99

MR 123.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.72163

PM7_Total_Energy_ev -5130.28052

PM7_Electronic_Energy_ev -44493.73242

PM7_Dipole_Debye 3.59333

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 401.2

PM7_COSMO_Volue_cubic_ang 476.82

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.2766510013351136

OPENEYE_Name 7,19-dihydroxyspiro[2-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isobenzofuran]-1'-one

SMILES c1ccc2c(c1)C(=O)OC23c4ccc5cc(ccc5c4Oc6c3ccc7c6ccc(c7)O)O

Canonical_SMILES Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21OC(=O)c1c2cccc1)O

InChI 1/C28H16O5/c29-17-7-9-19-15(13-17)5-11-23-25(19)32-26-20-10-8-18(30)14-16(20)6-12-24(26)28(23)22-4-2-1-3-21(22)27(31)33-28/h1-14,29-30H

InChI_3D 1S/C28H16O5/c29-17-7-9-19-15(13-17)5-11-23-25(19)32-26-20-10-8-18(30)14-16(20)6-12-24(26)28(23)22-4-2-1-3-21(22)27(31)33-28/h1-14,29-30H

AuxInfo 1/0/N:1,2,7,8,3,4,11,12,5,6,9,10,13,14,15,16,25,26,17,18,19,20,21,22,23,24,27,28,32,33,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(29,30)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;d4;d5;d6;;;s3s13;s4s14;s5d15;s6d16;d7;d8s19;s9;s10;s17d21;s18d22;s11d13;s12d14;s19;s20s21s22;d27;s23s24;s27s28;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s32;s33;/rC:;-.5,-.866,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.6488,-5.0495,0;2.7396,-5.7697,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-1.5999,-5.3585,0;3.4827,-6.4389,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-1.184,-3.4022,0;3.8986,-4.4826,0;-.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;-2.343,-4.6894,0;4.4338,-6.1299,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-3.2941,-4.9984,0;5.1769,-6.799,0;-.25,.433,0;-1,-.866,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-.2772,-5.3841,0;2.2641,-5.9243,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-1.7038,-5.8476,0;3.3788,-6.928,0;-2.5067,-3.3767,0;5.1172,-4.9972,0;-3.398,-5.4875,0;5.6525,-6.6445,0;

Duplicates ChEBI187610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187610.sdf

Formula	C₂₈H₁₆O₅
MW	432.43
InChIKey	IXQIUDNVFVTQLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	55
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	4.55
logP	5.9722
PSA	75.99
MR	123.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.72163
PM7_Total_Energy_ev	-5130.28052
PM7_Electronic_Energy_ev	-44493.73242
PM7_Dipole_Debye	3.59333
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	401.2
PM7_COSMO_Volue_cubic_ang	476.82
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.2766510013351136
OPENEYE_Name	7,19-dihydroxyspiro[2-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,3'-isobenzofuran]-1'-one
SMILES	c1ccc2c(c1)C(=O)OC23c4ccc5cc(ccc5c4Oc6c3ccc7c6ccc(c7)O)O
Canonical_SMILES	Oc1ccc2c(c1)ccc1c2Oc2c3ccc(cc3ccc2C21OC(=O)c1c2cccc1)O
InChI	1/C28H16O5/c29-17-7-9-19-15(13-17)5-11-23-25(19)32-26-20-10-8-18(30)14-16(20)6-12-24(26)28(23)22-4-2-1-3-21(22)27(31)33-28/h1-14,29-30H
InChI_3D	1S/C28H16O5/c29-17-7-9-19-15(13-17)5-11-23-25(19)32-26-20-10-8-18(30)14-16(20)6-12-24(26)28(23)22-4-2-1-3-21(22)27(31)33-28/h1-14,29-30H
AuxInfo	1/0/N:1,2,7,8,3,4,11,12,5,6,9,10,13,14,15,16,25,26,17,18,19,20,21,22,23,24,27,28,32,33,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(29,30)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;d4;d5;d6;;;s3s13;s4s14;s5d15;s6d16;d7;d8s19;s9;s10;s17d21;s18d22;s11d13;s12d14;s19;s20s21s22;d27;s23s24;s27s28;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s32;s33;/rC:;-.5,-.866,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.6488,-5.0495,0;2.7396,-5.7697,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-1.5999,-5.3585,0;3.4827,-6.4389,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-1.184,-3.4022,0;3.8986,-4.4826,0;-.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;-2.343,-4.6894,0;4.4338,-6.1299,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-3.2941,-4.9984,0;5.1769,-6.799,0;-.25,.433,0;-1,-.866,0;-1.3477,-2.0895,0;4.582,-3.3499,0;-.2772,-5.3841,0;2.2641,-5.9243,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-1.7038,-5.8476,0;3.3788,-6.928,0;-2.5067,-3.3767,0;5.1172,-4.9972,0;-3.398,-5.4875,0;5.6525,-6.6445,0;
Duplicates	ChEBI187610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187610.sdf