CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191813_s0 (105562)

Formula C₂₆H₂₆O₁₅

MW 578.48

InChIKey LTKZEZHCMRVAQG-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.97

logP -0.3073

PSA 216.97

MR 130.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.91857

PM7_Total_Energy_ev -7972.64877

PM7_Electronic_Energy_ev -77005.84146

PM7_Dipole_Debye 3.4497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 471.16

PM7_COSMO_Volue_cubic_ang 616.14

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.804896140284599

OPENEYE_Name 3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(3~{R})-5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-chroman-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid

SMILES c1c(c(cc2c1OCO2)OC)C3C(=O)c4c(cc(cc4O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)OC3

Canonical_SMILES COc1cc2OCOc2cc1[C@@H]1COc2c(C1=O)c(O)cc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)/t12-,18+,23+,24-,25-,26+/m0/s1

AuxInfo 1/1/N:24,4,2,1,3,25,16,26,17,10,6,18,12,11,7,9,8,22,14,15,5,13,20,19,21,23,34,28,35,29,27,37,36,38,40,30,41,31,32,39,33/E:(28,29)/F:24,4,2,1,3,25,16,26,17,10,6,18,12,11,7,9,8,22,14,15,5,13,20,19,21,23,34,35,28,29,27,37,36,38,40,30,41,31,32,39,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2s5;s3d7;s2d4;d3s6;s4d5;s5;;;;;s6s13s16;;s19;s19;s20;s21;;s14s15;s22;d13;d14;d15;s8s16;s7s17;s9s17;s22s23;s12;s14;s19;s20;s21;s10s23;s11s24;s15s26;s1;s2;s3;s4;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s34;s35;s36;s37;s38;/rC:5.8427,-.4772,0;.868,1.5138,0;6.5294,1.4135,0;;1.736,-.0012,0;5.2002,.2965,0;6.8319,-.2961,0;1.7374,1.0057,0;7.1757,.6505,0;0,1.0057,0;5.5435,1.2418,0;.868,-.4978,0;2.6026,-.5032,0;-2.1439,7.3465,0;-2.8075,5.4597,0;3.4774,1.0034,0;8.4605,-.3518,0;3.4761,-.0036,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;5.244,2.9478,0;-2.4757,6.4031,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-1.161,7.5308,0;-3.7903,5.2754,0;2.6052,1.5109,0;7.626,-.9154,0;8.1822,.6161,0;-2.0768,1.9447,0;.8675,-1.4978,0;-2.795,8.1055,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;4.9013,2.0083,0;-2.1564,4.7007,0;5.672,-.9472,0;.8678,2.0138,0;6.6998,1.8836,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;8.6955,-.7932,0;8.924,-.1642,0;3.6456,-.474,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;5.7137,2.7765,0;4.7742,3.1191,0;5.4153,3.4175,0;-2.004,6.2372,0;-2.9474,6.569,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.3004,-1.748,0;-2.6291,8.5771,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI191813_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191813_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191813_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191813_s0.sdf

Formula	C₂₆H₂₆O₁₅
MW	578.48
InChIKey	LTKZEZHCMRVAQG-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.97
logP	-0.3073
PSA	216.97
MR	130.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.91857
PM7_Total_Energy_ev	-7972.64877
PM7_Electronic_Energy_ev	-77005.84146
PM7_Dipole_Debye	3.4497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	471.16
PM7_COSMO_Volue_cubic_ang	616.14
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.804896140284599
OPENEYE_Name	3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(3~{R})-5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-chroman-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
SMILES	c1c(c(cc2c1OCO2)OC)C3C(=O)c4c(cc(cc4O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)OC3
Canonical_SMILES	COc1cc2OCOc2cc1[C@@H]1COc2c(C1=O)c(O)cc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)/t12-,18+,23+,24-,25-,26+/m0/s1
AuxInfo	1/1/N:24,4,2,1,3,25,16,26,17,10,6,18,12,11,7,9,8,22,14,15,5,13,20,19,21,23,34,28,35,29,27,37,36,38,40,30,41,31,32,39,33/E:(28,29)/F:24,4,2,1,3,25,16,26,17,10,6,18,12,11,7,9,8,22,14,15,5,13,20,19,21,23,34,35,28,29,27,37,36,38,40,30,41,31,32,39,33/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2s5;s3d7;s2d4;d3s6;s4d5;s5;;;;;s6s13s16;;s19;s19;s20;s21;;s14s15;s22;d13;d14;d15;s8s16;s7s17;s9s17;s22s23;s12;s14;s19;s20;s21;s10s23;s11s24;s15s26;s1;s2;s3;s4;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s34;s35;s36;s37;s38;/rC:5.8427,-.4772,0;.868,1.5138,0;6.5294,1.4135,0;;1.736,-.0012,0;5.2002,.2965,0;6.8319,-.2961,0;1.7374,1.0057,0;7.1757,.6505,0;0,1.0057,0;5.5435,1.2418,0;.868,-.4978,0;2.6026,-.5032,0;-2.1439,7.3465,0;-2.8075,5.4597,0;3.4774,1.0034,0;8.4605,-.3518,0;3.4761,-.0036,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;5.244,2.9478,0;-2.4757,6.4031,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-1.161,7.5308,0;-3.7903,5.2754,0;2.6052,1.5109,0;7.626,-.9154,0;8.1822,.6161,0;-2.0768,1.9447,0;.8675,-1.4978,0;-2.795,8.1055,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;4.9013,2.0083,0;-2.1564,4.7007,0;5.672,-.9472,0;.8678,2.0138,0;6.6998,1.8836,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;8.6955,-.7932,0;8.924,-.1642,0;3.6456,-.474,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;5.7137,2.7765,0;4.7742,3.1191,0;5.4153,3.4175,0;-2.004,6.2372,0;-2.9474,6.569,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.3004,-1.748,0;-2.6291,8.5771,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI191813_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191813_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191813_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191813_s0.sdf