CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180772_s0 (96556)

Formula C₂₅H₂₄O₁₂

MW 516.46

InChIKey WSVLBYKFWZRHPN-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.2

logP 1.393

PSA 174.35

MR 122.413

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.5545

PM7_Total_Energy_ev -6935.46251

PM7_Electronic_Energy_ev -64970.94294

PM7_Dipole_Debye 5.33051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 438.82

PM7_COSMO_Volue_cubic_ang 560.74

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.7878648918167532

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{S})-1-(1,3-benzodioxol-5-yl)-3-(4-methoxybenzofuran-5-yl)-3-oxo-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(cco2)c(c1C(=O)CC(c3ccc4c(c3)OCO4)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)C[C@@H](c1ccc2c(c1)OCO2)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H24O12/c1-32-22-12(3-5-15-13(22)6-7-33-15)14(26)9-17(11-2-4-16-18(8-11)35-10-34-16)36-25-21(29)19(27)20(28)23(37-25)24(30)31/h2-8,17,19-21,23,25,27-29H,9-10H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H24O12/c1-32-22-12(3-5-15-13(22)6-7-33-15)14(26)9-17(11-2-4-16-18(8-11)35-10-34-16)36-25-21(29)19(27)20(28)23(37-25)24(30)31/h2-8,17,19-21,23,25,27-29H,9-10H2,1H3,(H,30,31)/t17-,19+,20-,21-,23-,25-/m0/s1

AuxInfo 1/1/N:23,2,1,4,3,5,7,6,24,17,10,9,8,15,11,12,25,13,20,19,21,14,18,16,22,26,34,33,35,27,32,36,28,29,30,37,31/E:(30,31)/F:23,2,1,4,3,5,7,6,24,17,10,9,8,15,11,12,25,13,20,19,21,14,18,16,22,26,34,33,35,32,27,36,28,29,30,37,31/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s1;s2d6;s3d8;s4;s6d12;s8d9;s9;;;s16;s18;s19;s20;s21;;s15;s10s24;d15;d16;s7s11;s12s17;s13s17;s18s22;s16;s19;s20;s21;s14s23;s22s25;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s32;s33;s34;s35;/rC:0,1.0058,0;.0112,-4.7541,0;.868,1.5138,0;.0171,-5.7598,0;2.6938,-.3125,0;-1.7251,-4.754,0;3.2858,.5023,0;1.736,-.0012,0;;-.8599,-4.2512,0;1.736,1.0058,0;-.8567,-6.2576,0;-1.7289,-5.7541,0;.868,-.4978,0;-.8653,-.5013,0;-4.3507,.6321,0;-2.0677,-7.348,0;-3.4646,-.877,0;-4.4073,-1.2259,0;-4.5728,-2.2121,0;-3.8051,-2.853,0;-2.8624,-2.5041,0;1.7332,-1.9983,0;-.8639,-1.5013,0;-.8624,-2.5012,0;-1.732,-.0025,0;-3.8571,1.5018,0;2.6938,1.3169,0;-1.0663,-7.2426,0;-2.4774,-6.4279,0;-2.6874,-1.5144,0;-5.3507,.6247,0;-6.1572,-1.2387,0;-5.4411,-3.7315,0;-3.3013,-3.7168,0;.8675,-1.4978,0;-1.8624,-2.5027,0;-.4337,1.2545,0;.4435,-4.5028,0;.868,2.0138,0;.4501,-6.0098,0;2.8483,-.788,0;-2.1579,-4.5038,0;3.7858,.5023,0;-1.9637,-7.837,0;-2.5432,-7.5025,0;-3.0846,-.552,0;-4.4972,-.734,0;-5.0437,-2.0441,0;-4.187,-3.1757,0;-2.7739,-2.9962,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.3624,-2.5005,0;-5.6038,1.0559,0;-6.4104,-.8075,0;-5.9411,-3.7337,0;-3.5494,-4.1509,0;

Duplicates ChEBI180772_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180772_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180772_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180772_s0.sdf

Formula	C₂₅H₂₄O₁₂
MW	516.46
InChIKey	WSVLBYKFWZRHPN-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.2
logP	1.393
PSA	174.35
MR	122.413
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.5545
PM7_Total_Energy_ev	-6935.46251
PM7_Electronic_Energy_ev	-64970.94294
PM7_Dipole_Debye	5.33051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	438.82
PM7_COSMO_Volue_cubic_ang	560.74
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.7878648918167532
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{S})-1-(1,3-benzodioxol-5-yl)-3-(4-methoxybenzofuran-5-yl)-3-oxo-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cco2)c(c1C(=O)CC(c3ccc4c(c3)OCO4)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)C[C@@H](c1ccc2c(c1)OCO2)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H24O12/c1-32-22-12(3-5-15-13(22)6-7-33-15)14(26)9-17(11-2-4-16-18(8-11)35-10-34-16)36-25-21(29)19(27)20(28)23(37-25)24(30)31/h2-8,17,19-21,23,25,27-29H,9-10H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H24O12/c1-32-22-12(3-5-15-13(22)6-7-33-15)14(26)9-17(11-2-4-16-18(8-11)35-10-34-16)36-25-21(29)19(27)20(28)23(37-25)24(30)31/h2-8,17,19-21,23,25,27-29H,9-10H2,1H3,(H,30,31)/t17-,19+,20-,21-,23-,25-/m0/s1
AuxInfo	1/1/N:23,2,1,4,3,5,7,6,24,17,10,9,8,15,11,12,25,13,20,19,21,14,18,16,22,26,34,33,35,27,32,36,28,29,30,37,31/E:(30,31)/F:23,2,1,4,3,5,7,6,24,17,10,9,8,15,11,12,25,13,20,19,21,14,18,16,22,26,34,33,35,32,27,36,28,29,30,37,31/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s1;s2d6;s3d8;s4;s6d12;s8d9;s9;;;s16;s18;s19;s20;s21;;s15;s10s24;d15;d16;s7s11;s12s17;s13s17;s18s22;s16;s19;s20;s21;s14s23;s22s25;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s32;s33;s34;s35;/rC:0,1.0058,0;.0112,-4.7541,0;.868,1.5138,0;.0171,-5.7598,0;2.6938,-.3125,0;-1.7251,-4.754,0;3.2858,.5023,0;1.736,-.0012,0;;-.8599,-4.2512,0;1.736,1.0058,0;-.8567,-6.2576,0;-1.7289,-5.7541,0;.868,-.4978,0;-.8653,-.5013,0;-4.3507,.6321,0;-2.0677,-7.348,0;-3.4646,-.877,0;-4.4073,-1.2259,0;-4.5728,-2.2121,0;-3.8051,-2.853,0;-2.8624,-2.5041,0;1.7332,-1.9983,0;-.8639,-1.5013,0;-.8624,-2.5012,0;-1.732,-.0025,0;-3.8571,1.5018,0;2.6938,1.3169,0;-1.0663,-7.2426,0;-2.4774,-6.4279,0;-2.6874,-1.5144,0;-5.3507,.6247,0;-6.1572,-1.2387,0;-5.4411,-3.7315,0;-3.3013,-3.7168,0;.8675,-1.4978,0;-1.8624,-2.5027,0;-.4337,1.2545,0;.4435,-4.5028,0;.868,2.0138,0;.4501,-6.0098,0;2.8483,-.788,0;-2.1579,-4.5038,0;3.7858,.5023,0;-1.9637,-7.837,0;-2.5432,-7.5025,0;-3.0846,-.552,0;-4.4972,-.734,0;-5.0437,-2.0441,0;-4.187,-3.1757,0;-2.7739,-2.9962,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.3624,-2.5005,0;-5.6038,1.0559,0;-6.4104,-.8075,0;-5.9411,-3.7337,0;-3.5494,-4.1509,0;
Duplicates	ChEBI180772_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180772_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180772_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180772_s0.sdf