CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9259 (4194)

Formula C₂₄H₂₄O₉

MW 456.45

InChIKey XJTXBUKLGQCZHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.0576

PSA 98.75

MR 114.533

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.40612

PM7_Total_Energy_ev -5927.50879

PM7_Electronic_Energy_ev -54076.21

PM7_Dipole_Debye 4.7377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 409.64

PM7_COSMO_Volue_cubic_ang 511.14

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.5142027912191667

OPENEYE_Name [(9~{R},13~{R},14~{R})-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.0^{2,7}.0^{9,13}.0^{17,21}]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate

SMILES c1c-2c(cc3c1OCO3)C(C4COC(=O)C4Cc5c2c(c(c(c5)OC)OC)OC)OC(=O)C

Canonical_SMILES COc1cc2C[C@H]3C(=O)OC[C@@H]3[C@H](c3c(c2c(c1OC)OC)cc1OCOc1c3)OC(=O)C

InChI 1/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3

InChI_3D 1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1

AuxInfo 1/0/N:21,22,24,23,15,3,1,2,16,17,14,7,4,6,19,20,8,9,10,5,18,12,11,13,26,25,30,32,31,29,27,28,33/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3s5;s1;s2d8;s3;d5;d10s11;;;s7;;;s6;s13s15;s16s18s19;s14;;;;d13;d14;s8s17;s9s17;s13s16;s10s22;s11s23;s12s24;s14s18;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;1,-1.7321,0;-3.198,-.6072,0;-.5,-.866,0;-1.4659,-.6072,0;0,-1.7321,0;-2.332,-1.1072,0;1,0,0;1.5,-.866,0;-3.198,.3928,0;-1.4659,.3928,0;-2.332,.8928,0;-2.6354,-3.7778,0;1.2412,-3.564,0;-2.5908,-2.0731,0;-1.0725,-4.1966,0;2.5827,.3364,0;-.2588,-2.698,0;-2.0908,-2.9392,0;-1.1248,-3.198,0;2.2412,-3.564,0;-4.93,.3928,0;.0496,2.2678,0;-3.198,2.3928,0;-3.634,-3.8302,0;.7412,-4.43,0;1.6691,.7431,0;2.4781,-.6581,0;-2.0061,-4.555,0;-4.064,.8928,0;.0496,1.2678,0;-2.332,1.8928,0;.7412,-2.698,0;-.25,.433,0;1.25,-2.1651,0;-3.631,-.8572,0;-2.9443,-2.4267,0;-3.0238,-1.8231,0;-.5787,-4.1184,0;-.9431,-4.6796,0;2.7372,.8119,0;3.0718,.2324,0;-.1294,-3.1809,0;-1.7864,-2.5425,0;-1.5134,-3.5126,0;2.2412,-4.064,0;2.2412,-3.064,0;2.7412,-3.564,0;-5.18,.8258,0;-4.68,-.0402,0;-5.363,.1428,0;-.4504,2.2678,0;.5496,2.2678,0;.0496,2.7678,0;-3.448,1.9598,0;-3.631,2.6428,0;-2.948,2.8258,0;

Duplicates ChEBI9259

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9259.sdf

Formula	C₂₄H₂₄O₉
MW	456.45
InChIKey	XJTXBUKLGQCZHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.0576
PSA	98.75
MR	114.533
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.40612
PM7_Total_Energy_ev	-5927.50879
PM7_Electronic_Energy_ev	-54076.21
PM7_Dipole_Debye	4.7377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	409.64
PM7_COSMO_Volue_cubic_ang	511.14
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.5142027912191667
OPENEYE_Name	[(9~{R},13~{R},14~{R})-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.0^{2,7}.0^{9,13}.0^{17,21}]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate
SMILES	c1c-2c(cc3c1OCO3)C(C4COC(=O)C4Cc5c2c(c(c(c5)OC)OC)OC)OC(=O)C
Canonical_SMILES	COc1cc2C[C@H]3C(=O)OC[C@@H]3[C@H](c3c(c2c(c1OC)OC)cc1OCOc1c3)OC(=O)C
InChI	1/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3
InChI_3D	1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1
AuxInfo	1/0/N:21,22,24,23,15,3,1,2,16,17,14,7,4,6,19,20,8,9,10,5,18,12,11,13,26,25,30,32,31,29,27,28,33/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3s5;s1;s2d8;s3;d5;d10s11;;;s7;;;s6;s13s15;s16s18s19;s14;;;;d13;d14;s8s17;s9s17;s13s16;s10s22;s11s23;s12s24;s14s18;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;1,-1.7321,0;-3.198,-.6072,0;-.5,-.866,0;-1.4659,-.6072,0;0,-1.7321,0;-2.332,-1.1072,0;1,0,0;1.5,-.866,0;-3.198,.3928,0;-1.4659,.3928,0;-2.332,.8928,0;-2.6354,-3.7778,0;1.2412,-3.564,0;-2.5908,-2.0731,0;-1.0725,-4.1966,0;2.5827,.3364,0;-.2588,-2.698,0;-2.0908,-2.9392,0;-1.1248,-3.198,0;2.2412,-3.564,0;-4.93,.3928,0;.0496,2.2678,0;-3.198,2.3928,0;-3.634,-3.8302,0;.7412,-4.43,0;1.6691,.7431,0;2.4781,-.6581,0;-2.0061,-4.555,0;-4.064,.8928,0;.0496,1.2678,0;-2.332,1.8928,0;.7412,-2.698,0;-.25,.433,0;1.25,-2.1651,0;-3.631,-.8572,0;-2.9443,-2.4267,0;-3.0238,-1.8231,0;-.5787,-4.1184,0;-.9431,-4.6796,0;2.7372,.8119,0;3.0718,.2324,0;-.1294,-3.1809,0;-1.7864,-2.5425,0;-1.5134,-3.5126,0;2.2412,-4.064,0;2.2412,-3.064,0;2.7412,-3.564,0;-5.18,.8258,0;-4.68,-.0402,0;-5.363,.1428,0;-.4504,2.2678,0;.5496,2.2678,0;.0496,2.7678,0;-3.448,1.9598,0;-3.631,2.6428,0;-2.948,2.8258,0;
Duplicates	ChEBI9259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9259.sdf