CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181284_s0 (96892)

Formula C₂₈H₃₂O₁₃

MW 576.55

InChIKey NXVJTGLCCSFGAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

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 0.49

logP 0.2334

PSA 171.83

MR 136.23

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.51071

PM7_Total_Energy_ev -7707.29129

PM7_Electronic_Energy_ev -77320.42585

PM7_Dipole_Debye 2.81598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 503.44

PM7_COSMO_Volue_cubic_ang 638.24

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.530939393939394

OPENEYE_Name (5~{R},5~{a}~{S},8~{a}~{S},9~{S})-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one

SMILES c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC)OC)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@@H]3COC(=O)[C@H]3[C@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3

InChI_3D 1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23+,24+,25+,28-/m1/s1

AuxInfo 1/0/N:25,26,27,3,4,1,2,28,14,15,7,5,6,19,8,9,10,11,23,16,18,21,20,22,17,12,13,24,37,35,34,36,29,38,39,40,32,30,31,33,41/E:(1,2)(4,5)(17,18)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;s5s7;s6;s13s16;s14s17s18;;s20;s20;s21;s22;;;;s23;d13;s8s15;s9s15;s13s14;s23s24;s20;s21;s22;s28;s10s25;s11s26;s12s27;s17s24;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;s35;s36;s37;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-6.7987,4.6415,0;-5.9355,5.1464,0;-6.7989,3.6415,0;-5.0636,4.6461,0;-5.927,3.1412,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-3.3382,4.3536,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.055,3.641,0;-8.5216,4.3347,0;-7.0665,6.4817,0;-7.3946,1.996,0;-2.3523,4.1865,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-5.2852,2.3744,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-6.9714,5.1107,0;-5.6155,5.5306,0;-7.2914,3.7279,0;-4.8948,5.1167,0;-6.2482,2.758,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;-3.2546,4.8466,0;-3.4218,3.8607,0;-8.8436,4.7171,0;-6.8977,6.9524,0;-7.8869,1.9083,0;-2.0334,4.5717,0;

Duplicates ChEBI181284_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181284_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181284_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181284_s0.sdf

Formula	C₂₈H₃₂O₁₃
MW	576.55
InChIKey	NXVJTGLCCSFGAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
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	0.49
logP	0.2334
PSA	171.83
MR	136.23
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.51071
PM7_Total_Energy_ev	-7707.29129
PM7_Electronic_Energy_ev	-77320.42585
PM7_Dipole_Debye	2.81598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	503.44
PM7_COSMO_Volue_cubic_ang	638.24
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.530939393939394
OPENEYE_Name	(5~{R},5~{a}~{S},8~{a}~{S},9~{S})-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES	c1c2c(cc3c1OCO3)C(C4COC(=O)C4C2c5cc(c(c(c5)OC)OC)OC)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@@H]3COC(=O)[C@H]3[C@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3
InChI_3D	1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23+,24+,25+,28-/m1/s1
AuxInfo	1/0/N:25,26,27,3,4,1,2,28,14,15,7,5,6,19,8,9,10,11,23,16,18,21,20,22,17,12,13,24,37,35,34,36,29,38,39,40,32,30,31,33,41/E:(1,2)(4,5)(17,18)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;;;;s5s7;s6;s13s16;s14s17s18;;s20;s20;s21;s22;;;;s23;d13;s8s15;s9s15;s13s14;s23s24;s20;s21;s22;s28;s10s25;s11s26;s12s27;s17s24;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;s35;s36;s37;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-6.7987,4.6415,0;-5.9355,5.1464,0;-6.7989,3.6415,0;-5.0636,4.6461,0;-5.927,3.1412,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-3.3382,4.3536,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-5.055,3.641,0;-8.5216,4.3347,0;-7.0665,6.4817,0;-7.3946,1.996,0;-2.3523,4.1865,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-5.2852,2.3744,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-6.9714,5.1107,0;-5.6155,5.5306,0;-7.2914,3.7279,0;-4.8948,5.1167,0;-6.2482,2.758,0;-4.1666,-4.6513,0;-4.3357,-5.6369,0;-3.7584,-5.2287,0;-8.9251,-3.1924,0;-8.1598,-3.8361,0;-8.8643,-3.8969,0;-6.4026,-5.4043,0;-7.3418,-5.7479,0;-6.7004,-6.0457,0;-3.2546,4.8466,0;-3.4218,3.8607,0;-8.8436,4.7171,0;-6.8977,6.9524,0;-7.8869,1.9083,0;-2.0334,4.5717,0;
Duplicates	ChEBI181284_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181284_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181284_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181284_s0.sdf