CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191799_s0 (105551)

Formula C₂₈H₃₄O₁₃

MW 578.57

InChIKey ARPKCZZZMDEOIF-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 9

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.06

logP 0.349

PSA 182.83

MR 137.961

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.87119

PM7_Total_Energy_ev -7735.43306

PM7_Electronic_Energy_ev -80299.75198

PM7_Dipole_Debye 4.53691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 493.34

PM7_COSMO_Volue_cubic_ang 661.92

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.179056096430227

OPENEYE_Name [(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-(4-hydroxy-3-methoxy-phenyl)-3-[3-methoxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate

SMILES c1cc(c(cc1C2C3COC(C3(CO2)OC(=O)C)c4ccc(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2OC)[C@H]2OC[C@@H]3[C@]2(CO[C@H]3c2ccc(c(c2)OC)O)OC(=O)C)[C@H]([C@H]([C@H]1O)O)O

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

InChI_3D 1S/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3/t16-,21-,22-,23-,24-,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:25,26,27,1,2,3,4,5,6,28,14,15,13,7,8,18,9,10,11,12,22,20,19,21,16,17,23,24,37,29,33,35,34,36,39,40,30,31,38,32,41/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;s7;s8;s14s16;;s19;s19;s20;s21;s15s17s18;s13;;;s22;d13;s14s17;s15s16;s22s23;s9;s19;s20;s21;s28;s10s23;s11s26;s12s27;s13s24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;/rC:-4.237,-.7781,0;-.7111,3.2253,0;-5.1102,-1.2656,0;-1.1135,4.1408,0;-3.3868,-2.2906,0;-2.2976,2.5226,0;-3.3753,-1.2855,0;-1.2981,2.4156,0;-5.1217,-2.2707,0;-2.113,4.2478,0;-4.2601,-2.7883,0;-2.7101,3.4392,0;.1818,.3169,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.1491,7.5222,0;-2.0428,7.971,0;-1.0853,6.5242,0;-2.881,7.4163,0;-1.9235,5.9694,0;-1.54,.5051,0;.9884,-.2742,0;-3.4114,-4.2982,0;-4.1094,4.46,0;-4.5843,7.0146,0;.2905,1.311,0;;-3.084,.0206,0;-2.8257,6.4127,0;-5.9949,-2.7581,0;.5898,7.3256,0;-.999,9.3757,0;-.6857,5.6075,0;-5.5576,6.7851,0;-2.5152,5.1633,0;-4.2716,-3.7883,0;-3.7044,3.5457,0;-.7334,-.086,0;-4.2313,-.2781,0;-.214,3.172,0;-5.5399,-1.01,0;-.8182,4.5443,0;-2.956,-2.5443,0;-2.5911,2.1178,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.1534,1.0654,0;-1.9516,-.1969,0;-1.0066,8.0014,0;-2.3866,8.3341,0;-.5993,6.6418,0;-3.0795,7.8752,0;-1.5787,5.6074,0;.6928,-.6775,0;1.2839,.129,0;1.3916,-.5698,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-4.5666,4.2575,0;-3.6522,4.6625,0;-4.3119,4.9172,0;-4.6991,7.5013,0;-4.4695,6.528,0;-6.4242,-2.5019,0;.8869,7.7278,0;-1.1974,9.8346,0;-.1889,5.5513,0;-5.9003,7.1491,0;

Duplicates ChEBI191799_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191799_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191799_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191799_s0.sdf

Formula	C₂₈H₃₄O₁₃
MW	578.57
InChIKey	ARPKCZZZMDEOIF-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	9
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.06
logP	0.349
PSA	182.83
MR	137.961
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.87119
PM7_Total_Energy_ev	-7735.43306
PM7_Electronic_Energy_ev	-80299.75198
PM7_Dipole_Debye	4.53691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	493.34
PM7_COSMO_Volue_cubic_ang	661.92
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.179056096430227
OPENEYE_Name	[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-(4-hydroxy-3-methoxy-phenyl)-3-[3-methoxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate
SMILES	c1cc(c(cc1C2C3COC(C3(CO2)OC(=O)C)c4ccc(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2OC)[C@H]2OC[C@@H]3[C@]2(CO[C@H]3c2ccc(c(c2)OC)O)OC(=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3
InChI_3D	1S/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3/t16-,21-,22-,23-,24-,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:25,26,27,1,2,3,4,5,6,28,14,15,13,7,8,18,9,10,11,12,22,20,19,21,16,17,23,24,37,29,33,35,34,36,39,40,30,31,38,32,41/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;s7;s8;s14s16;;s19;s19;s20;s21;s15s17s18;s13;;;s22;d13;s14s17;s15s16;s22s23;s9;s19;s20;s21;s28;s10s23;s11s26;s12s27;s13s24;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;/rC:-4.237,-.7781,0;-.7111,3.2253,0;-5.1102,-1.2656,0;-1.1135,4.1408,0;-3.3868,-2.2906,0;-2.2976,2.5226,0;-3.3753,-1.2855,0;-1.2981,2.4156,0;-5.1217,-2.2707,0;-2.113,4.2478,0;-4.2601,-2.7883,0;-2.7101,3.4392,0;.1818,.3169,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.1491,7.5222,0;-2.0428,7.971,0;-1.0853,6.5242,0;-2.881,7.4163,0;-1.9235,5.9694,0;-1.54,.5051,0;.9884,-.2742,0;-3.4114,-4.2982,0;-4.1094,4.46,0;-4.5843,7.0146,0;.2905,1.311,0;;-3.084,.0206,0;-2.8257,6.4127,0;-5.9949,-2.7581,0;.5898,7.3256,0;-.999,9.3757,0;-.6857,5.6075,0;-5.5576,6.7851,0;-2.5152,5.1633,0;-4.2716,-3.7883,0;-3.7044,3.5457,0;-.7334,-.086,0;-4.2313,-.2781,0;-.214,3.172,0;-5.5399,-1.01,0;-.8182,4.5443,0;-2.956,-2.5443,0;-2.5911,2.1178,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.1534,1.0654,0;-1.9516,-.1969,0;-1.0066,8.0014,0;-2.3866,8.3341,0;-.5993,6.6418,0;-3.0795,7.8752,0;-1.5787,5.6074,0;.6928,-.6775,0;1.2839,.129,0;1.3916,-.5698,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-4.5666,4.2575,0;-3.6522,4.6625,0;-4.3119,4.9172,0;-4.6991,7.5013,0;-4.4695,6.528,0;-6.4242,-2.5019,0;.8869,7.7278,0;-1.1974,9.8346,0;-.1889,5.5513,0;-5.9003,7.1491,0;
Duplicates	ChEBI191799_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191799_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191799_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191799_s0.sdf