CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30725 (8914)

Formula C₁₇H₁₂O₇

MW 328.28

InChIKey KHBXRZGALJGBPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.4877

PSA 87.5

MR 78.9225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.6419

PM7_Total_Energy_ev -4314.1166

PM7_Electronic_Energy_ev -30851.88514

PM7_Dipole_Debye 9.13767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 299.96

PM7_COSMO_Volue_cubic_ang 336.74

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.5465

PM7_Electronigativity_ev 5.5465

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.6988892930143082

OPENEYE_Name (3~{R},4~{R},6~{S},8~{S})-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1,10,12,14(18)-tetraene-17,19-dione

SMILES c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5C6C(O6)OC5O2

Canonical_SMILES COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1

InChI 1/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3

InChI_3D 1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1

AuxInfo 1/0/N:17,11,12,1,7,9,6,4,8,2,3,13,5,14,10,15,16,18,19,24,21,20,22,23/rA:36cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;s7;s9s11;s3;s13;s13;s14;;d9;d10;s5s10;s4s15;s14s16;s15s16;s6s17;s1;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.6691,-2.4752,0;-.7737,-3.4697,0;-1.5827,-2.0685,0;-1.7518,-3.6776,0;1,1.7321,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-1.0827,-4.4208,0;-2.2518,-2.8116,0;1.5,.866,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2124,-2.6786,0;-.2846,-3.5737,0;-2.0394,-1.8651,0;-2.1563,-3.9715,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;

Duplicates ChEBI30725;ChEBI78586;ChEBI82585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30725.sdf

Formula	C₁₇H₁₂O₇
MW	328.28
InChIKey	KHBXRZGALJGBPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.4877
PSA	87.5
MR	78.9225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.6419
PM7_Total_Energy_ev	-4314.1166
PM7_Electronic_Energy_ev	-30851.88514
PM7_Dipole_Debye	9.13767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	299.96
PM7_COSMO_Volue_cubic_ang	336.74
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.5465
PM7_Electronigativity_ev	5.5465
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.6988892930143082
OPENEYE_Name	(3~{R},4~{R},6~{S},8~{S})-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1,10,12,14(18)-tetraene-17,19-dione
SMILES	c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5C6C(O6)OC5O2
Canonical_SMILES	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1
InChI	1/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3
InChI_3D	1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1
AuxInfo	1/0/N:17,11,12,1,7,9,6,4,8,2,3,13,5,14,10,15,16,18,19,24,21,20,22,23/rA:36cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;s7;s9s11;s3;s13;s13;s14;;d9;d10;s5s10;s4s15;s14s16;s15s16;s6s17;s1;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.6691,-2.4752,0;-.7737,-3.4697,0;-1.5827,-2.0685,0;-1.7518,-3.6776,0;1,1.7321,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-1.0827,-4.4208,0;-2.2518,-2.8116,0;1.5,.866,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2124,-2.6786,0;-.2846,-3.5737,0;-2.0394,-1.8651,0;-2.1563,-3.9715,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;
Duplicates	ChEBI30725;ChEBI78586;ChEBI82585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30725.sdf