CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190101_s0 (104195)

Formula C₂₃H₂₈O₁₂

MW 496.47

InChIKey STMLLOJFOZJAEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.23

logP -0.1174

PSA 181.42

MR 119.213

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.66435

PM7_Total_Energy_ev -6744.1225

PM7_Electronic_Energy_ev -64137.37475

PM7_Dipole_Debye 6.33693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 431.62

PM7_COSMO_Volue_cubic_ang 557.04

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.4860115483045426

OPENEYE_Name 9-[(2~{R})-3-hydroxy-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2OCC(C(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)oc(=O)cc3)OC

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H](C(O)(C)C)COc2c3occc3c(c3c2oc(=O)cc3)OC)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3

InChI_3D 1S/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3/t12-,13-,15-,16-,17+,22-/m1/s1

AuxInfo 1/0/N:17,18,19,9,10,1,2,20,21,4,3,15,22,11,13,12,14,7,5,6,8,16,23,31,24,29,28,30,32,33,25,34,27,35,26/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;s12;s12;s13;s14;;;;s15;;s21;s17s18s22;d11;s2s5;s6s11;s15s16;s12;s13;s14;s20;s23;s7s19;s8s21;s16s22;s1;s2;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s28;s29;s30;s31;s32;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;2.9831,6.5688,0;3.7542,5.9321,0;2.0441,6.2249,0;3.5846,4.9413,0;1.8745,5.2341,0;-.4894,3.1336,0;-.8568,4.4993,0;3.474,-2.0124,0;3.767,3.9581,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6438,4.5873,0;2.1021,8.0809,0;4.6188,7.4536,0;1.0441,6.2209,0;3.9494,2.9748,0;.5088,4.8667,0;2.6085,-1.5114,0;2.6093,2.5028,0;1.3753,4.3676,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.3642,6.8925,0;4.2251,5.7638,0;1.9558,6.717,0;4.0846,4.9447,0;1.4041,5.4037,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-1.1064,4.066,0;-.6073,4.9325,0;-1.2901,4.7488,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;4.2586,4.0493,0;3.2753,3.8669,0;1.9923,3.4352,0;1.4932,2.5687,0;.6267,3.0678,0;2.3504,8.5149,0;5.1187,7.457,0;.7924,6.6529,0;4.4207,2.808,0;.2584,5.2995,0;

Duplicates ChEBI190101_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190101_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190101_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190101_s0.sdf

Formula	C₂₃H₂₈O₁₂
MW	496.47
InChIKey	STMLLOJFOZJAEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.23
logP	-0.1174
PSA	181.42
MR	119.213
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.66435
PM7_Total_Energy_ev	-6744.1225
PM7_Electronic_Energy_ev	-64137.37475
PM7_Dipole_Debye	6.33693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	431.62
PM7_COSMO_Volue_cubic_ang	557.04
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.4860115483045426
OPENEYE_Name	9-[(2~{R})-3-hydroxy-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2OCC(C(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)oc(=O)cc3)OC
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H](C(O)(C)C)COc2c3occc3c(c3c2oc(=O)cc3)OC)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3
InChI_3D	1S/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3/t12-,13-,15-,16-,17+,22-/m1/s1
AuxInfo	1/0/N:17,18,19,9,10,1,2,20,21,4,3,15,22,11,13,12,14,7,5,6,8,16,23,31,24,29,28,30,32,33,25,34,27,35,26/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;s12;s12;s13;s14;;;;s15;;s21;s17s18s22;d11;s2s5;s6s11;s15s16;s12;s13;s14;s20;s23;s7s19;s8s21;s16s22;s1;s2;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s28;s29;s30;s31;s32;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;2.9831,6.5688,0;3.7542,5.9321,0;2.0441,6.2249,0;3.5846,4.9413,0;1.8745,5.2341,0;-.4894,3.1336,0;-.8568,4.4993,0;3.474,-2.0124,0;3.767,3.9581,0;1.7428,3.0019,0;.8762,3.501,0;.0097,4.0002,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6438,4.5873,0;2.1021,8.0809,0;4.6188,7.4536,0;1.0441,6.2209,0;3.9494,2.9748,0;.5088,4.8667,0;2.6085,-1.5114,0;2.6093,2.5028,0;1.3753,4.3676,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.3642,6.8925,0;4.2251,5.7638,0;1.9558,6.717,0;4.0846,4.9447,0;1.4041,5.4037,0;-.0562,2.8841,0;-.9227,3.3832,0;-.739,2.7004,0;-1.1064,4.066,0;-.6073,4.9325,0;-1.2901,4.7488,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;4.2586,4.0493,0;3.2753,3.8669,0;1.9923,3.4352,0;1.4932,2.5687,0;.6267,3.0678,0;2.3504,8.5149,0;5.1187,7.457,0;.7924,6.6529,0;4.4207,2.808,0;.2584,5.2995,0;
Duplicates	ChEBI190101_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190101_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190101_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190101_s0.sdf