CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190818_s0 (104701)

Formula C₂₇H₃₈O₁₈

MW 650.59

InChIKey LUBIAXCXQXWFFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3

logP -4.9554

PSA 283.98

MR 142.398

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -700.16458

PM7_Total_Energy_ev -9142.49817

PM7_Electronic_Energy_ev -96033.83701

PM7_Dipole_Debye 3.93245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 539.93

PM7_COSMO_Volue_cubic_ang 729.89

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.4355054574734583

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(O4)CO)O)O)O)OC)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@H](OC(=O)/C=Cc2ccc(c(c2)OC)O)O[C@@H]([C@@H]1O)CO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3

InChI_3D 1S/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3-/t13-,14-,15+,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:24,1,7,2,8,3,25,26,27,4,5,6,18,20,19,9,12,14,13,10,17,15,16,11,23,22,21,40,41,32,28,34,36,35,33,39,37,38,42,45,31,30,29,43,44/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s11;;s10;s11;s14;s12;s13;s14;s16;s17;s15;;s18;s20;s19;d9;s19s21;s20s22;s18s23;s5;s10;s12;s13;s14;s15;s16;s17;s25;s26;s6s24;s9s21;s11s22;s23s27;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-.4884,9.4448,0;-1.1203,10.2199,0;-1.8302,8.3446,0;-.8383,8.508,0;-2.1121,10.0565,0;-2.4721,9.118,0;-.2031,7.7356,0;.7834,7.8996,0;1.4186,7.1273,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;8.1814,5.0667,0;.8675,.4975,0;3.9078,6.0112,0;7.5422,5.8376,0;-.8675,1.5027,0;2.1639,5.0215,0;7.6444,4.2232,0;3.0403,6.5189,0;6.6105,5.4701,0;.8675,1.5027,0;-4.0929,9.7288,0;-1.4725,3.1448,0;7.0387,2.5814,0;1.5589,3.3794,0;1.0673,6.191,0;2.1639,6.0266,0;6.6743,4.4675,0;0,2.0104,0;-2.744,10.8316,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.151,3.1687,0;9.4055,6.3174,0;2.5912,.7997,0;4.5176,7.6515,0;6.7321,7.3888,0;-1.8182,4.0831,0;6.6926,1.6432,0;-3.4588,8.9555,0;2.4051,7.2912,0;5.6245,5.3032,0;1.2132,2.441,0;.0049,9.526,0;-.9433,10.6875,0;-2.0051,7.8762,0;-.3787,7.2675,0;.959,8.3677,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;8.5731,4.7559,0;1.0376,.0273,0;4.3995,5.9205,0;7.9585,6.1145,0;-1.3597,1.4149,0;1.6717,5.1093,0;8.0924,4.0012,0;3.3647,6.8994,0;6.4763,5.9517,0;1.3597,1.4149,0;-3.7063,10.0458,0;-4.4795,9.4117,0;-4.41,10.1154,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.5078,2.4083,0;6.5696,2.7545,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.5663,11.299,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.9782,2.6996,0;9.8898,6.1932,0;2.9122,.4164,0;5.0106,7.7349,0;7.0001,7.8109,0;-2.311,4.168,0;7.0123,1.2588,0;

Duplicates ChEBI190818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190818_s0.sdf

Formula	C₂₇H₃₈O₁₈
MW	650.59
InChIKey	LUBIAXCXQXWFFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3
logP	-4.9554
PSA	283.98
MR	142.398
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-700.16458
PM7_Total_Energy_ev	-9142.49817
PM7_Electronic_Energy_ev	-96033.83701
PM7_Dipole_Debye	3.93245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	539.93
PM7_COSMO_Volue_cubic_ang	729.89
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.4355054574734583
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(O4)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@H](OC(=O)/C=Cc2ccc(c(c2)OC)O)O[C@@H]([C@@H]1O)CO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3
InChI_3D	1S/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3-/t13-,14-,15+,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:24,1,7,2,8,3,25,26,27,4,5,6,18,20,19,9,12,14,13,10,17,15,16,11,23,22,21,40,41,32,28,34,36,35,33,39,37,38,42,45,31,30,29,43,44/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s11;;s10;s11;s14;s12;s13;s14;s16;s17;s15;;s18;s20;s19;d9;s19s21;s20s22;s18s23;s5;s10;s12;s13;s14;s15;s16;s17;s25;s26;s6s24;s9s21;s11s22;s23s27;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-.4884,9.4448,0;-1.1203,10.2199,0;-1.8302,8.3446,0;-.8383,8.508,0;-2.1121,10.0565,0;-2.4721,9.118,0;-.2031,7.7356,0;.7834,7.8996,0;1.4186,7.1273,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;8.1814,5.0667,0;.8675,.4975,0;3.9078,6.0112,0;7.5422,5.8376,0;-.8675,1.5027,0;2.1639,5.0215,0;7.6444,4.2232,0;3.0403,6.5189,0;6.6105,5.4701,0;.8675,1.5027,0;-4.0929,9.7288,0;-1.4725,3.1448,0;7.0387,2.5814,0;1.5589,3.3794,0;1.0673,6.191,0;2.1639,6.0266,0;6.6743,4.4675,0;0,2.0104,0;-2.744,10.8316,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.151,3.1687,0;9.4055,6.3174,0;2.5912,.7997,0;4.5176,7.6515,0;6.7321,7.3888,0;-1.8182,4.0831,0;6.6926,1.6432,0;-3.4588,8.9555,0;2.4051,7.2912,0;5.6245,5.3032,0;1.2132,2.441,0;.0049,9.526,0;-.9433,10.6875,0;-2.0051,7.8762,0;-.3787,7.2675,0;.959,8.3677,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;8.5731,4.7559,0;1.0376,.0273,0;4.3995,5.9205,0;7.9585,6.1145,0;-1.3597,1.4149,0;1.6717,5.1093,0;8.0924,4.0012,0;3.3647,6.8994,0;6.4763,5.9517,0;1.3597,1.4149,0;-3.7063,10.0458,0;-4.4795,9.4117,0;-4.41,10.1154,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.5078,2.4083,0;6.5696,2.7545,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.5663,11.299,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.9782,2.6996,0;9.8898,6.1932,0;2.9122,.4164,0;5.0106,7.7349,0;7.0001,7.8109,0;-2.311,4.168,0;7.0123,1.2588,0;
Duplicates	ChEBI190818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190818_s0.sdf