CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27901 (7901)

Formula C₂₈H₃₄O₁₃

MW 578.57

InChIKey IETDTZKBVWFSKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.86

logP 0.3306

PSA 171.83

MR 138.185

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.21658

PM7_Total_Energy_ev -7734.61542

PM7_Electronic_Energy_ev -81128.84331

PM7_Dipole_Debye 6.56448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 472.81

PM7_COSMO_Volue_cubic_ang 660.96

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.4632656374843056

OPENEYE_Name (3~{S},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(~{S})-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one

SMILES c1cc2c(cc1CC3COC(=O)C3C(c4cc(c(c(c4)OC)OC)OC)OC5C(C(C(C(O5)CO)O)O)O)OCO2

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]([C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3

InChI_3D 1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,26,3,4,5,27,14,15,6,7,17,8,9,10,11,21,16,19,18,20,28,12,13,22,37,35,34,36,29,38,39,40,32,30,31,33,41/E:(1,2)(8,9)(18,19)(34,35)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;s18;s18;s19;s20;;;;s6s17;s21;s7s16;d13;s8s15;s9s15;s13s14;s21s22;s18;s19;s20;s27;s10s23;s11s24;s12s25;s22s28;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s34;s35;s36;s37;/rC:;.868,.5079,0;.868,-1.5037,0;-.7738,-4.9543,0;-1.932,-6.2462,0;0,-1.0058,0;-1.7233,-5.2682,0;1.736,0,0;1.736,-1.0071,0;-.0253,-5.6254,0;-1.1835,-6.9172,0;-.2264,-6.6102,0;-4.637,-2.9328,0;-3.4366,-1.8453,0;3.2858,-.5036,0;-3.7709,-3.4324,0;-3.0286,-2.76,0;-5.6644,-7.7248,0;-6.2871,-6.9423,0;-4.6745,-7.5825,0;-5.9162,-6.008,0;-4.3036,-6.6482,0;1.1271,-4.3323,0;-.6496,-8.5649,0;1.4686,-6.9667,0;-1.5143,-1.8829,0;-7.6308,-5.6579,0;-2.4679,-4.6006,0;-5.5492,-3.3426,0;2.6938,.311,0;2.6938,-1.3184,0;-4.4354,-1.9529,0;-4.9226,-5.8562,0;-5.1151,-9.3863,0;-7.4476,-8.2521,0;-3.6953,-7.7854,0;-8.6106,-5.4579,0;.9241,-5.3115,0;-1.3922,-7.8952,0;.5182,-7.2777,0;-3.1354,-5.3452,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.6716,-4.4649,0;-2.4074,-6.401,0;-3.5415,-1.3564,0;-2.9612,-1.6902,0;3.6573,-.169,0;3.6574,-.8382,0;-4.0643,-3.8373,0;-2.7338,-3.1639,0;-6.1042,-7.9626,0;-6.713,-6.6803,0;-4.6899,-8.0822,0;-5.9037,-5.5082,0;-3.8785,-6.9114,0;1.6167,-4.4338,0;.6375,-4.2308,0;1.2285,-3.8427,0;-.3148,-8.1936,0;-.9845,-8.9362,0;-.2783,-8.8998,0;1.313,-6.4915,0;1.6241,-7.4419,0;1.9438,-6.8112,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-7.7308,-6.1478,0;-7.5308,-5.1681,0;-2.1341,-4.2283,0;-5.4478,-9.7596,0;-7.9375,-8.1521,0;-3.5384,-8.2601,0;-8.9422,-5.8322,0;

Duplicates ChEBI27901

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27901.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27901.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27901.sdf

Formula	C₂₈H₃₄O₁₃
MW	578.57
InChIKey	IETDTZKBVWFSKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.86
logP	0.3306
PSA	171.83
MR	138.185
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.21658
PM7_Total_Energy_ev	-7734.61542
PM7_Electronic_Energy_ev	-81128.84331
PM7_Dipole_Debye	6.56448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	472.81
PM7_COSMO_Volue_cubic_ang	660.96
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.4632656374843056
OPENEYE_Name	(3~{S},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(~{S})-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc2c(cc1CC3COC(=O)C3C(c4cc(c(c(c4)OC)OC)OC)OC5C(C(C(C(O5)CO)O)O)O)OCO2
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]([C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3
InChI_3D	1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,26,3,4,5,27,14,15,6,7,17,8,9,10,11,21,16,19,18,20,28,12,13,22,37,35,34,36,29,38,39,40,32,30,31,33,41/E:(1,2)(8,9)(18,19)(34,35)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;s13;s14s16;;s18;s18;s19;s20;;;;s6s17;s21;s7s16;d13;s8s15;s9s15;s13s14;s21s22;s18;s19;s20;s27;s10s23;s11s24;s12s25;s22s28;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s34;s35;s36;s37;/rC:;.868,.5079,0;.868,-1.5037,0;-.7738,-4.9543,0;-1.932,-6.2462,0;0,-1.0058,0;-1.7233,-5.2682,0;1.736,0,0;1.736,-1.0071,0;-.0253,-5.6254,0;-1.1835,-6.9172,0;-.2264,-6.6102,0;-4.637,-2.9328,0;-3.4366,-1.8453,0;3.2858,-.5036,0;-3.7709,-3.4324,0;-3.0286,-2.76,0;-5.6644,-7.7248,0;-6.2871,-6.9423,0;-4.6745,-7.5825,0;-5.9162,-6.008,0;-4.3036,-6.6482,0;1.1271,-4.3323,0;-.6496,-8.5649,0;1.4686,-6.9667,0;-1.5143,-1.8829,0;-7.6308,-5.6579,0;-2.4679,-4.6006,0;-5.5492,-3.3426,0;2.6938,.311,0;2.6938,-1.3184,0;-4.4354,-1.9529,0;-4.9226,-5.8562,0;-5.1151,-9.3863,0;-7.4476,-8.2521,0;-3.6953,-7.7854,0;-8.6106,-5.4579,0;.9241,-5.3115,0;-1.3922,-7.8952,0;.5182,-7.2777,0;-3.1354,-5.3452,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.6716,-4.4649,0;-2.4074,-6.401,0;-3.5415,-1.3564,0;-2.9612,-1.6902,0;3.6573,-.169,0;3.6574,-.8382,0;-4.0643,-3.8373,0;-2.7338,-3.1639,0;-6.1042,-7.9626,0;-6.713,-6.6803,0;-4.6899,-8.0822,0;-5.9037,-5.5082,0;-3.8785,-6.9114,0;1.6167,-4.4338,0;.6375,-4.2308,0;1.2285,-3.8427,0;-.3148,-8.1936,0;-.9845,-8.9362,0;-.2783,-8.8998,0;1.313,-6.4915,0;1.6241,-7.4419,0;1.9438,-6.8112,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-7.7308,-6.1478,0;-7.5308,-5.1681,0;-2.1341,-4.2283,0;-5.4478,-9.7596,0;-7.9375,-8.1521,0;-3.5384,-8.2601,0;-8.9422,-5.8322,0;
Duplicates	ChEBI27901
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27901.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27901.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27901.sdf