CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181373_s0 (96948)

Formula C₂₈H₃₂O₁₃

MW 576.55

InChIKey PAIASCMUTMHGHU-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 8

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.77

logP 0.097

PSA 171.83

MR 136.83

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.42963

PM7_Total_Energy_ev -7706.98042

PM7_Electronic_Energy_ev -76272.87219

PM7_Dipole_Debye 10.65222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 512.41

PM7_COSMO_Volue_cubic_ang 637.45

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.2029080283966294

OPENEYE_Name (5~{a}~{S},8~{a}~{S},9~{R})-4-[(2~{R},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(c(c3c1OCO3)OC4C(C(C(C(O4)CO)O)O)O)CC5COC(=O)C5C2c6cc(c(c(c6)OC)OC)OC

Canonical_SMILES OC[C@@H]1O[C@H](Oc2c3C[C@@H]4COC(=O)[C@H]4[C@@H](c3cc3c2OCO3)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3

InChI_3D 1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19-,20-,21+,22+,23+,28-/m1/s1

AuxInfo 1/0/N:25,26,27,14,2,3,1,28,15,16,5,19,4,6,9,10,7,23,17,18,21,20,22,11,12,8,13,24,37,35,34,36,29,39,40,41,32,30,31,33,38/E:(1,2)(5,6)(15,16)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s1;d7;s2;d3;d6s8;d9s10;;s6;;;s4s5;s13s17;s14s15s18;;s20;s20;s21;s22;;;;s23;d13;s7s16;s8s16;s13s15;s23s24;s20;s21;s22;s28;s11s24;s9s25;s10s26;s12s27;s1;s2;s3;s14;s14;s15;s15;s16;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;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-5.2846,-2.3277,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-2.4204,1.0264,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-4.162,1.0324,0;-5.9974,.8422,0;;-4.162,-.9852,0;-5.0327,-.4858,0;-5.0327,.5285,0;-.2111,4.3801,0;-.8464,5.1523,0;-.5568,3.4417,0;-1.8375,4.9845,0;-1.5479,3.2739,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-3.5575,5.307,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-2.1933,4.0445,0;1.2993,3.4962,0;.6768,6.014,0;-.5626,2.4417,0;-4.5404,5.4912,0;-2.4153,2.7764,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-2.4312,-1.4912,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-4.4829,1.4158,0;-3.8393,1.4143,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-4.6,-.2352,0;-5.4372,.2347,0;.1133,4.7606,0;-1.0137,5.6235,0;-.0648,3.3524,0;-1.8331,5.4845,0;-1.3791,2.8032,0;-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;-3.4654,5.7984,0;-3.6496,4.8155,0;1.7338,3.7437,0;.6811,6.514,0;-.1311,2.1892,0;-4.7064,5.9628,0;

Duplicates ChEBI181373_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181373_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181373_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181373_s0.sdf

Formula	C₂₈H₃₂O₁₃
MW	576.55
InChIKey	PAIASCMUTMHGHU-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	8
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.77
logP	0.097
PSA	171.83
MR	136.83
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.42963
PM7_Total_Energy_ev	-7706.98042
PM7_Electronic_Energy_ev	-76272.87219
PM7_Dipole_Debye	10.65222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	512.41
PM7_COSMO_Volue_cubic_ang	637.45
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.2029080283966294
OPENEYE_Name	(5~{a}~{S},8~{a}~{S},9~{R})-4-[(2~{R},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(c(c3c1OCO3)OC4C(C(C(C(O4)CO)O)O)O)CC5COC(=O)C5C2c6cc(c(c(c6)OC)OC)OC
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2c3C[C@@H]4COC(=O)[C@H]4[C@@H](c3cc3c2OCO3)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3
InChI_3D	1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19-,20-,21+,22+,23+,28-/m1/s1
AuxInfo	1/0/N:25,26,27,14,2,3,1,28,15,16,5,19,4,6,9,10,7,23,17,18,21,20,22,11,12,8,13,24,37,35,34,36,29,39,40,41,32,30,31,33,38/E:(1,2)(5,6)(15,16)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s4;s1;d7;s2;d3;d6s8;d9s10;;s6;;;s4s5;s13s17;s14s15s18;;s20;s20;s21;s22;;;;s23;d13;s7s16;s8s16;s13s15;s23s24;s20;s21;s22;s28;s11s24;s9s25;s10s26;s12s27;s1;s2;s3;s14;s14;s15;s15;s16;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;-4.9383,-3.2658,0;-6.2693,-2.1528,0;-3.2957,-.4858,0;-5.2846,-2.3277,0;-3.2914,.523,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5831,-4.0369,0;-6.9141,-2.9239,0;-2.4204,1.0264,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-4.162,1.0324,0;-5.9974,.8422,0;;-4.162,-.9852,0;-5.0327,-.4858,0;-5.0327,.5285,0;-.2111,4.3801,0;-.8464,5.1523,0;-.5568,3.4417,0;-1.8375,4.9845,0;-1.5479,3.2739,0;-4.2512,-5.1441,0;-8.5424,-3.5142,0;-6.8722,-5.5761,0;-3.5575,5.307,0;-6.3065,-1.7503,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-2.1933,4.0445,0;1.2993,3.4962,0;.6768,6.014,0;-.5626,2.4417,0;-4.5404,5.4912,0;-2.4153,2.7764,0;-5.2368,-4.975,0;-7.8987,-2.749,0;-7.2158,-4.637,0;-2.4312,-1.4912,0;-4.4456,-3.3511,0;-6.4404,-1.683,0;-4.4829,1.4158,0;-3.8393,1.4143,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-4.6,-.2352,0;-5.4372,.2347,0;.1133,4.7606,0;-1.0137,5.6235,0;-.0648,3.3524,0;-1.8331,5.4845,0;-1.3791,2.8032,0;-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;-3.4654,5.7984,0;-3.6496,4.8155,0;1.7338,3.7437,0;.6811,6.514,0;-.1311,2.1892,0;-4.7064,5.9628,0;
Duplicates	ChEBI181373_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181373_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181373_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181373_s0.sdf