CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180782_s0 (96565)

Formula C₂₃H₃₀O₁₂

MW 498.48

InChIKey GMBUWWLCKJYTTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.36

logP -0.1916

PSA 203.44

MR 118.249

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.76942

PM7_Total_Energy_ev -6773.88768

PM7_Electronic_Energy_ev -59142.02214

PM7_Dipole_Debye 2.80882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 479.77

PM7_COSMO_Volue_cubic_ang 566.26

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 3.3078132225433525

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(4~{S})-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbonyl]oxymethyl]tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CCC(CC3)C(C)(C)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](COC(=O)C2=CC[C@H](CC2)C(O)(C)C)O[C@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3

InChI_3D 1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3/t12-,15-,17-,18+,19+,22+/m1/s1

AuxInfo 1/0/N:20,21,7,12,11,13,1,2,22,8,3,14,4,5,18,6,16,15,17,10,9,19,23,27,28,29,31,30,32,25,24,33,35,26,34/E:(1,2)(7,8)(13,14)(24,25)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s8;s7;s8;s12;s11s13;;s15;s15;s16;s17;;;s18;s14s20s21;d9;d10;s18s19;s4;s5;s6;s15;s16;s17;s23;s9s19;s10s22;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:.2771,4.9147,0;1.9052,4.3149,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;-5.2369,-1.0375,0;-4.8994,-.0961,0;.5734,3.2096,0;-3.9149,.0795,0;-6.2264,-1.214,0;-5.5415,.6706,0;-6.5311,.4941,0;-6.8786,-.4491,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.2296,-2.4339,0;-8.7667,-1.1543,0;-2.5903,1.1954,0;-7.9982,-1.7941,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-8.6379,-2.5627,0;1.2132,2.441,0;-3.5748,1.0198,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-6.0536,-1.6832,0;-6.658,-1.4665,0;-5.713,1.1402,0;-5.1085,.9206,0;-7.0233,.5819,0;-6.5311,.9941,0;-7.3116,-.1991,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.9097,-2.0496,0;-6.8453,-2.7537,0;-7.5495,-2.8181,0;-9.0866,-1.5386,0;-8.4469,-.77,0;-9.151,-.8344,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;-8.4651,-3.0318,0;

Duplicates ChEBI180782_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180782_s0.sdf

Formula	C₂₃H₃₀O₁₂
MW	498.48
InChIKey	GMBUWWLCKJYTTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.36
logP	-0.1916
PSA	203.44
MR	118.249
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.76942
PM7_Total_Energy_ev	-6773.88768
PM7_Electronic_Energy_ev	-59142.02214
PM7_Dipole_Debye	2.80882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	479.77
PM7_COSMO_Volue_cubic_ang	566.26
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	3.3078132225433525
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(4~{S})-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbonyl]oxymethyl]tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CCC(CC3)C(C)(C)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COC(=O)C2=CC[C@H](CC2)C(O)(C)C)O[C@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3
InChI_3D	1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3/t12-,15-,17-,18+,19+,22+/m1/s1
AuxInfo	1/0/N:20,21,7,12,11,13,1,2,22,8,3,14,4,5,18,6,16,15,17,10,9,19,23,27,28,29,31,30,32,25,24,33,35,26,34/E:(1,2)(7,8)(13,14)(24,25)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s8;s7;s8;s12;s11s13;;s15;s15;s16;s17;;;s18;s14s20s21;d9;d10;s18s19;s4;s5;s6;s15;s16;s17;s23;s9s19;s10s22;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:.2771,4.9147,0;1.9052,4.3149,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;-5.2369,-1.0375,0;-4.8994,-.0961,0;.5734,3.2096,0;-3.9149,.0795,0;-6.2264,-1.214,0;-5.5415,.6706,0;-6.5311,.4941,0;-6.8786,-.4491,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.2296,-2.4339,0;-8.7667,-1.1543,0;-2.5903,1.1954,0;-7.9982,-1.7941,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-8.6379,-2.5627,0;1.2132,2.441,0;-3.5748,1.0198,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-6.0536,-1.6832,0;-6.658,-1.4665,0;-5.713,1.1402,0;-5.1085,.9206,0;-7.0233,.5819,0;-6.5311,.9941,0;-7.3116,-.1991,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-6.9097,-2.0496,0;-6.8453,-2.7537,0;-7.5495,-2.8181,0;-9.0866,-1.5386,0;-8.4469,-.77,0;-9.151,-.8344,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;-8.4651,-3.0318,0;
Duplicates	ChEBI180782_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180782_s0.sdf