CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193177_s0 (106559)

Formula C₁₇H₁₂O₈

MW 344.28

InChIKey QSHBSBLCKIPCKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.9645

PSA 104.43

MR 81.6073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.57767

PM7_Total_Energy_ev -4610.38591

PM7_Electronic_Energy_ev -33589.86316

PM7_Dipole_Debye 8.97286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 306.19

PM7_COSMO_Volue_cubic_ang 348.35

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.599

PM7_Electronigativity_ev 5.599

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.7498565789473686

OPENEYE_Name (3~{S},7~{S})-3-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{13,18}]icosa-1,4,9,11,13(18)-pentaene-17,19-dione

SMILES c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)OCC4)C5(C=COC5O2)O

Canonical_SMILES COc1cc2O[C@H]3[C@](c2c2c1c1CCOC(=O)c1c(=O)o2)(O)C=CO3

InChI 1/C17H12O8/c1-21-8-6-9-12(17(20)3-5-23-16(17)24-9)13-10(8)7-2-4-22-14(18)11(7)15(19)25-13/h3,5-6,16,20H,2,4H2,1H3

InChI_3D 1S/C17H12O8/c1-21-8-6-9-12(17(20)3-5-23-16(17)24-9)13-10(8)7-2-4-22-14(18)11(7)15(19)25-13/h3,5-6,16,20H,2,4H2,1H3/t16-,17-/m0/s1

AuxInfo 1/0/N:17,13,7,14,8,1,9,6,4,2,10,3,5,12,11,15,16,19,18,24,25,23,22,21,20/rA:37cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s2;d9;s10;s10;s9;s13;;s3s7s15;;d11;d12;s5s11;s4s15;s8s15;s12s14;s16;s6s17;s1;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s24;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.7737,-3.4697,0;-1.7518,-3.6776,0;2.5,-.866,0;3,-1.7321,0;2.5,-2.5981,0;4,-1.7321,0;3,0,0;4,0,0;-1.5827,-2.0685,0;-.6691,-2.4752,0;1,1.7321,0;3,-3.4641,0;4.5,-2.5981,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;4.5,-.866,0;.2444,-2.8819,0;1.5,.866,0;-.25,.433,0;-.4021,-3.8043,0;-1.9552,-4.1344,0;2.5302,.171,0;3.0868,.4924,0;3.9132,.4924,0;4.4698,.171,0;-2.0394,-1.8651,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;.2967,-3.3792,0;

Duplicates ChEBI193177_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193177_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193177_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193177_s0.sdf

Formula	C₁₇H₁₂O₈
MW	344.28
InChIKey	QSHBSBLCKIPCKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.9645
PSA	104.43
MR	81.6073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.57767
PM7_Total_Energy_ev	-4610.38591
PM7_Electronic_Energy_ev	-33589.86316
PM7_Dipole_Debye	8.97286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	306.19
PM7_COSMO_Volue_cubic_ang	348.35
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.599
PM7_Electronigativity_ev	5.599
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.7498565789473686
OPENEYE_Name	(3~{S},7~{S})-3-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{13,18}]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
SMILES	c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)OCC4)C5(C=COC5O2)O
Canonical_SMILES	COc1cc2O[C@H]3[C@](c2c2c1c1CCOC(=O)c1c(=O)o2)(O)C=CO3
InChI	1/C17H12O8/c1-21-8-6-9-12(17(20)3-5-23-16(17)24-9)13-10(8)7-2-4-22-14(18)11(7)15(19)25-13/h3,5-6,16,20H,2,4H2,1H3
InChI_3D	1S/C17H12O8/c1-21-8-6-9-12(17(20)3-5-23-16(17)24-9)13-10(8)7-2-4-22-14(18)11(7)15(19)25-13/h3,5-6,16,20H,2,4H2,1H3/t16-,17-/m0/s1
AuxInfo	1/0/N:17,13,7,14,8,1,9,6,4,2,10,3,5,12,11,15,16,19,18,24,25,23,22,21,20/rA:37cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s2;d9;s10;s10;s9;s13;;s3s7s15;;d11;d12;s5s11;s4s15;s8s15;s12s14;s16;s6s17;s1;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s24;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.7737,-3.4697,0;-1.7518,-3.6776,0;2.5,-.866,0;3,-1.7321,0;2.5,-2.5981,0;4,-1.7321,0;3,0,0;4,0,0;-1.5827,-2.0685,0;-.6691,-2.4752,0;1,1.7321,0;3,-3.4641,0;4.5,-2.5981,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;4.5,-.866,0;.2444,-2.8819,0;1.5,.866,0;-.25,.433,0;-.4021,-3.8043,0;-1.9552,-4.1344,0;2.5302,.171,0;3.0868,.4924,0;3.9132,.4924,0;4.4698,.171,0;-2.0394,-1.8651,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;.2967,-3.3792,0;
Duplicates	ChEBI193177_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193177_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193177_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193177_s0.sdf