CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184864_s0 (99555)

Formula C₃₂H₄₄O₁₉

MW 732.69

InChIKey XEDVENJDUYYBOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.95

logP -4.1079

PSA 304.21

MR 166.536

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -760.70662

PM7_Total_Energy_ev -10133.77491

PM7_Electronic_Energy_ev -118214.38822

PM7_Dipole_Debye 3.45422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 584.69

PM7_COSMO_Volue_cubic_ang 819.52

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.716599815886376

OPENEYE_Name 1-[8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-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)OC5C(C(C(C(O5)CO)O)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[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@H]([C@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C

InChI 1/C32H44O19/c1-10-4-12-5-13(45-3)6-14(19(12)23(39)18(10)11(2)35)47-31-26(42)25(41)21(37)17(50-31)9-46-30-28(44)29(22(38)16(8-34)48-30)51-32-27(43)24(40)20(36)15(7-33)49-32/h4-6,15-17,20-22,24-34,36-44H,7-9H2,1-3H3

InChI_3D 1S/C32H44O19/c1-10-4-12-5-13(45-3)6-14(19(12)23(39)18(10)11(2)35)47-31-26(42)25(41)21(37)17(50-31)9-46-30-28(44)29(22(38)16(8-34)48-30)51-32-27(43)24(40)20(36)15(7-33)49-32/h4-6,15-17,20-22,24-34,36-44H,7-9H2,1-3H3/t15-,16+,17+,20-,21+,22-,24-,25+,26+,27-,28+,29-,30+,31+,32+/m0/s1

AuxInfo 1/0/N:27,28,29,1,2,3,30,31,32,7,11,4,8,9,21,23,22,6,5,16,15,17,10,13,12,18,19,20,14,26,24,25,46,47,33,41,40,42,37,39,38,43,44,45,49,51,48,36,35,34,50/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;;s12;s13;s14;s12;s13;s14;s16;s15;s17;s18;s19;s20;s7;s11;;s21;s23;s22;d11;s22s24;s21s25;s23s26;s10;s12;s13;s15;s16;s17;s18;s19;s20;s30;s31;s9s24;s8s29;s14s25;s26s32;s1;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/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;;-8.0763,-3.2652,0;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-5.4268,.3365,0;-8.9571,-1.7702,0;-.8675,1.5027,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-4.5592,.8443,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-9.5766,-.1335,0;-4.324,3.6932,0;-2.5903,1.1954,0;.8802,6.5608,0;0,2.0104,0;-8.0941,-1.2548,0;-4.5592,1.8494,0;1.6585,4.2794,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-8.0241,1.5166,0;2.5912,.7997,0;-5.4923,-2.4425,0;-4.2953,-.9985,0;-9.9306,.8017,0;-3.6887,4.4656,0;1.2132,2.441,0;5.2105,1.3688,0;-6.8848,-.8135,0;-3.5748,1.0198,0;5.1188,4.8756,0;5.4119,3.1687,0;3.4067,1.4958,0;-.321,-.3833,0;-8.3939,-3.6513,0;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-5.7467,-.0478,0;-9.4485,-1.8624,0;-1.0404,1.9719,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-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;-10.0442,-.3106,0;-9.109,.0435,0;-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;-7.1081,-5.068,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-8.3485,1.897,0;2.9122,.4164,0;-5.1678,-2.823,0;-4.464,-1.4692,0;-10.4241,.8822,0;-3.8644,4.9337,0;

Duplicates ChEBI184864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184864_s0.sdf

Formula	C₃₂H₄₄O₁₉
MW	732.69
InChIKey	XEDVENJDUYYBOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.95
logP	-4.1079
PSA	304.21
MR	166.536
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-760.70662
PM7_Total_Energy_ev	-10133.77491
PM7_Electronic_Energy_ev	-118214.38822
PM7_Dipole_Debye	3.45422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	584.69
PM7_COSMO_Volue_cubic_ang	819.52
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.716599815886376
OPENEYE_Name	1-[8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-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)OC5C(C(C(C(O5)CO)O)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[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)O)[C@H]([C@H]([C@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C
InChI	1/C32H44O19/c1-10-4-12-5-13(45-3)6-14(19(12)23(39)18(10)11(2)35)47-31-26(42)25(41)21(37)17(50-31)9-46-30-28(44)29(22(38)16(8-34)48-30)51-32-27(43)24(40)20(36)15(7-33)49-32/h4-6,15-17,20-22,24-34,36-44H,7-9H2,1-3H3
InChI_3D	1S/C32H44O19/c1-10-4-12-5-13(45-3)6-14(19(12)23(39)18(10)11(2)35)47-31-26(42)25(41)21(37)17(50-31)9-46-30-28(44)29(22(38)16(8-34)48-30)51-32-27(43)24(40)20(36)15(7-33)49-32/h4-6,15-17,20-22,24-34,36-44H,7-9H2,1-3H3/t15-,16+,17+,20-,21+,22-,24-,25+,26+,27-,28+,29-,30+,31+,32+/m0/s1
AuxInfo	1/0/N:27,28,29,1,2,3,30,31,32,7,11,4,8,9,21,23,22,6,5,16,15,17,10,13,12,18,19,20,14,26,24,25,46,47,33,41,40,42,37,39,38,43,44,45,49,51,48,36,35,34,50/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;;s12;s13;s14;s12;s13;s14;s16;s15;s17;s18;s19;s20;s7;s11;;s21;s23;s22;d11;s22s24;s21s25;s23s26;s10;s12;s13;s15;s16;s17;s18;s19;s20;s30;s31;s9s24;s8s29;s14s25;s26s32;s1;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/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;;-8.0763,-3.2652,0;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-5.4268,.3365,0;-8.9571,-1.7702,0;-.8675,1.5027,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-4.5592,.8443,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-9.5766,-.1335,0;-4.324,3.6932,0;-2.5903,1.1954,0;.8802,6.5608,0;0,2.0104,0;-8.0941,-1.2548,0;-4.5592,1.8494,0;1.6585,4.2794,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-8.0241,1.5166,0;2.5912,.7997,0;-5.4923,-2.4425,0;-4.2953,-.9985,0;-9.9306,.8017,0;-3.6887,4.4656,0;1.2132,2.441,0;5.2105,1.3688,0;-6.8848,-.8135,0;-3.5748,1.0198,0;5.1188,4.8756,0;5.4119,3.1687,0;3.4067,1.4958,0;-.321,-.3833,0;-8.3939,-3.6513,0;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-5.7467,-.0478,0;-9.4485,-1.8624,0;-1.0404,1.9719,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-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;-10.0442,-.3106,0;-9.109,.0435,0;-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;-7.1081,-5.068,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-8.3485,1.897,0;2.9122,.4164,0;-5.1678,-2.823,0;-4.464,-1.4692,0;-10.4241,.8822,0;-3.8644,4.9337,0;
Duplicates	ChEBI184864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184864_s0.sdf