CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191709_s0 (105471)

Formula C₂₆H₃₄O₁₄

MW 570.55

InChIKey XCIHPNCERQKEMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.55

logP -1.9321

PSA 225.06

MR 134.152

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.41028

PM7_Total_Energy_ev -7785.85734

PM7_Electronic_Energy_ev -80665.89434

PM7_Dipole_Debye 4.03275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 470.93

PM7_COSMO_Volue_cubic_ang 641.11

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 2.8275237097196753

OPENEYE_Name 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone

SMILES c1c2cc(cc(c2c(c(c1C)C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C

InChI 1/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3

InChI_3D 1S/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3/t14-,15+,18-,19+,21-,22-,23-,24-,25-,26+/m0/s1

AuxInfo 1/0/N:22,23,24,1,2,3,25,26,7,11,4,8,9,18,19,6,5,15,14,10,13,12,17,16,21,20,37,27,34,33,30,32,31,36,35,39,40,38,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;s12;s13;s12;s13;s15;s14;s16;s17;s7;s11;;s18;s19;d11;s19s20;s18s21;s10;s12;s13;s14;s15;s16;s17;s25;s9s20;s8s24;s21s26;s1;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:4.626,4.7907,0;4.9194,3.0824,0;3.5796,1.9649,0;4.2731,3.8491,0;3.2822,3.677,0;2.9871,5.3889,0;3.9782,5.5597,0;4.5705,2.1371,0;2.9378,2.7381,0;2.644,4.449,0;1.8654,6.7321,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-4.324,3.6932,0;-2.5903,1.1954,0;.8802,6.5608,0;0,2.0104,0;-4.5592,1.8494,0;1.6585,4.2794,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;5.2105,1.3688,0;-3.5748,1.0198,0;5.1188,4.8756,0;5.4119,3.1687,0;3.4067,1.4958,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;3.8514,6.6705,0;4.7908,6.3276,0;4.4925,6.9688,0;2.6791,7.4989,0;1.7403,7.8431,0;2.3818,8.1404,0;6.281,1.0462,0;6.1109,2.0316,0;6.6887,1.624,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.4855,3.8103,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;

Duplicates ChEBI191709_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191709_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191709_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191709_s0.sdf

Formula	C₂₆H₃₄O₁₄
MW	570.55
InChIKey	XCIHPNCERQKEMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.55
logP	-1.9321
PSA	225.06
MR	134.152
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.41028
PM7_Total_Energy_ev	-7785.85734
PM7_Electronic_Energy_ev	-80665.89434
PM7_Dipole_Debye	4.03275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	470.93
PM7_COSMO_Volue_cubic_ang	641.11
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	2.8275237097196753
OPENEYE_Name	1-[1-hydroxy-6-methoxy-3-methyl-8-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone
SMILES	c1c2cc(cc(c2c(c(c1C)C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C
InChI	1/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3
InChI_3D	1S/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3/t14-,15+,18-,19+,21-,22-,23-,24-,25-,26+/m0/s1
AuxInfo	1/0/N:22,23,24,1,2,3,25,26,7,11,4,8,9,18,19,6,5,15,14,10,13,12,17,16,21,20,37,27,34,33,30,32,31,36,35,39,40,38,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;s12;s13;s12;s13;s15;s14;s16;s17;s7;s11;;s18;s19;d11;s19s20;s18s21;s10;s12;s13;s14;s15;s16;s17;s25;s9s20;s8s24;s21s26;s1;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:4.626,4.7907,0;4.9194,3.0824,0;3.5796,1.9649,0;4.2731,3.8491,0;3.2822,3.677,0;2.9871,5.3889,0;3.9782,5.5597,0;4.5705,2.1371,0;2.9378,2.7381,0;2.644,4.449,0;1.8654,6.7321,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-4.324,3.6932,0;-2.5903,1.1954,0;.8802,6.5608,0;0,2.0104,0;-4.5592,1.8494,0;1.6585,4.2794,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;5.2105,1.3688,0;-3.5748,1.0198,0;5.1188,4.8756,0;5.4119,3.1687,0;3.4067,1.4958,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;3.8514,6.6705,0;4.7908,6.3276,0;4.4925,6.9688,0;2.6791,7.4989,0;1.7403,7.8431,0;2.3818,8.1404,0;6.281,1.0462,0;6.1109,2.0316,0;6.6887,1.624,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.4855,3.8103,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;
Duplicates	ChEBI191709_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191709_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191709_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191709_s0.sdf