CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185586_s0 (100200)

Formula C₃₈H₅₄O₂₄

MW 894.83

InChIKey VCHBPQZDLAWBAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 24

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.69

logP -6.2837

PSA 383.36

MR 198.919

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -985.3809

PM7_Total_Energy_ev -12482.24183

PM7_Electronic_Energy_ev -165145.75231

PM7_Dipole_Debye 7.73819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 674.81

PM7_COSMO_Volue_cubic_ang 1003.58

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.0830475261277948

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-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]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)COC6C(C(C(C(O6)CO)O)O)O)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]4O[C@@H](CO)[C@@H]([C@@H]([C@@H]4O)O)O)[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/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3

InChI_3D 1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3/t16-,17+,18+,19-,22-,23+,24-,25-,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+/m0/s1

AuxInfo 1/0/N:32,33,34,1,2,3,35,36,38,37,7,11,4,8,9,24,27,25,26,6,5,18,16,17,19,10,14,12,13,22,20,21,23,15,30,31,28,29,56,57,39,50,48,49,51,44,47,45,46,54,52,53,55,59,61,62,58,42,43,40,41,60/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;;;s12;s13;s14;s15;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;s22;s23;s7;s11;;s24;s27;s25;s26;d11;s25s28;s26s29;s24s30;s27s31;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s35;s36;s9s28;s8s34;s15s29;s30s38;s31s37;s1;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/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;-14.3778,-2.4871,0;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-14.3954,-1.4872,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-13.5058,-2.9768,0;-5.4268,.3365,0;-13.5324,-.9718,0;-.8675,1.5027,0;-8.9571,-1.7702,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-12.6428,-2.4614,0;-4.5592,.8443,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-12.4328,.3896,0;-4.324,3.6932,0;-2.5903,1.1954,0;-10.6771,-2.0927,0;.8802,6.5608,0;0,2.0104,0;-8.0941,-1.2548,0;-12.6517,-1.4563,0;-4.5592,1.8494,0;1.6585,4.2794,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-14.9535,-4.1396,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-16.1135,-1.8198,0;-8.0241,1.5166,0;2.5912,.7997,0;-5.4923,-2.4425,0;-12.3626,-4.3017,0;-4.2953,-.9985,0;-11.8045,1.1675,0;-3.6887,4.4656,0;1.2132,2.441,0;5.2105,1.3688,0;-6.8848,-.8135,0;-11.66,-2.2771,0;-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;-14.8715,-2.408,0;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-14.5738,-1.0201,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-13.8223,-3.3639,0;-5.7467,-.0478,0;-13.8602,-.5942,0;-1.0404,1.9719,0;-9.1341,-1.3026,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-12.4658,-2.929,0;-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;-12.8218,.7038,0;-12.0438,.0754,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5849,-2.5842,0;-10.7692,-1.6013,0;1.4855,3.8103,0;.9521,-1.8113,0;-7.1081,-5.068,0;-15.4447,-4.2332,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-16.4413,-1.4422,0;-8.3485,1.897,0;2.9122,.4164,0;-5.1678,-2.823,0;-12.5271,-4.7738,0;-4.464,-1.4692,0;-11.9842,1.6341,0;-3.8644,4.9337,0;

Duplicates ChEBI185586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185586_s0.sdf

Formula	C₃₈H₅₄O₂₄
MW	894.83
InChIKey	VCHBPQZDLAWBAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	24
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.69
logP	-6.2837
PSA	383.36
MR	198.919
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-985.3809
PM7_Total_Energy_ev	-12482.24183
PM7_Electronic_Energy_ev	-165145.75231
PM7_Dipole_Debye	7.73819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	674.81
PM7_COSMO_Volue_cubic_ang	1003.58
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.0830475261277948
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-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]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)COC6C(C(C(C(O6)CO)O)O)O)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]4O[C@@H](CO)[C@@H]([C@@H]([C@@H]4O)O)O)[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/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3
InChI_3D	1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3/t16-,17+,18+,19-,22-,23+,24-,25-,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+/m0/s1
AuxInfo	1/0/N:32,33,34,1,2,3,35,36,38,37,7,11,4,8,9,24,27,25,26,6,5,18,16,17,19,10,14,12,13,22,20,21,23,15,30,31,28,29,56,57,39,50,48,49,51,44,47,45,46,54,52,53,55,59,61,62,58,42,43,40,41,60/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;;;;;s12;s13;s14;s15;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;s22;s23;s7;s11;;s24;s27;s25;s26;d11;s25s28;s26s29;s24s30;s27s31;s10;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s35;s36;s9s28;s8s34;s15s29;s30s38;s31s37;s1;s2;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/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;-14.3778,-2.4871,0;-6.2943,.8339,0;-.8675,.4975,0;-8.9481,-2.7754,0;-14.3954,-1.4872,0;-6.3031,1.8339,0;.8675,.4975,0;-7.2132,-2.76,0;-13.5058,-2.9768,0;-5.4268,.3365,0;-13.5324,-.9718,0;-.8675,1.5027,0;-8.9571,-1.7702,0;-5.4356,2.3417,0;.8675,1.5027,0;-7.2221,-1.7548,0;-12.6428,-2.4614,0;-4.5592,.8443,0;4.3211,6.4991,0;2.2097,7.671,0;6.1959,1.5389,0;-12.4328,.3896,0;-4.324,3.6932,0;-2.5903,1.1954,0;-10.6771,-2.0927,0;.8802,6.5608,0;0,2.0104,0;-8.0941,-1.2548,0;-12.6517,-1.4563,0;-4.5592,1.8494,0;1.6585,4.2794,0;1.1236,-1.3417,0;-6.9408,-4.5968,0;-14.9535,-4.1396,0;-1.4629,-1.1481,0;-9.5289,-4.4262,0;-16.1135,-1.8198,0;-8.0241,1.5166,0;2.5912,.7997,0;-5.4923,-2.4425,0;-12.3626,-4.3017,0;-4.2953,-.9985,0;-11.8045,1.1675,0;-3.6887,4.4656,0;1.2132,2.441,0;5.2105,1.3688,0;-6.8848,-.8135,0;-11.66,-2.2771,0;-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;-14.8715,-2.408,0;-6.7873,.9174,0;-1.36,.5838,0;-9.4414,-2.6934,0;-14.5738,-1.0201,0;-6.4774,2.3026,0;1.0376,.0273,0;-7.039,-3.2286,0;-13.8223,-3.3639,0;-5.7467,-.0478,0;-13.8602,-.5942,0;-1.0404,1.9719,0;-9.1341,-1.3026,0;-5.76,2.7221,0;1.3597,1.4149,0;-6.7291,-1.8382,0;-12.4658,-2.929,0;-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;-12.8218,.7038,0;-12.0438,.0754,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5849,-2.5842,0;-10.7692,-1.6013,0;1.4855,3.8103,0;.9521,-1.8113,0;-7.1081,-5.068,0;-15.4447,-4.2332,0;-1.9551,-1.2359,0;-10.0203,-4.5183,0;-16.4413,-1.4422,0;-8.3485,1.897,0;2.9122,.4164,0;-5.1678,-2.823,0;-12.5271,-4.7738,0;-4.464,-1.4692,0;-11.9842,1.6341,0;-3.8644,4.9337,0;
Duplicates	ChEBI185586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185586_s0.sdf