CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191738_s0 (105496)

Formula C₂₃H₂₈O₁₂

MW 496.47

InChIKey CVNASKZTCXDBBE-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 -429.33479

PM7_Total_Energy_ev -6744.22801

PM7_Electronic_Energy_ev -65979.5717

PM7_Dipole_Debye 4.71569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 404

PM7_COSMO_Volue_cubic_ang 566.5

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.2232471238655247

OPENEYE_Name 9-[(2~{S})-2-hydroxy-3-methyl-3-[(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)OC4C(C(C(C(O4)CO)O)O)O)O)oc(=O)cc3)OC

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

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

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

AuxInfo 1/0/N:17,18,19,9,10,1,2,20,21,4,3,15,22,11,13,12,14,7,5,6,8,16,23,31,32,24,29,28,30,33,25,34,27,26,35/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;s22;s7s19;s8s21;s16s23;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;3.0919,7.819,0;2.3221,7.1806,0;4.0317,7.4769,0;2.4938,6.1902,0;4.2033,6.4865,0;5.706,3.8899,0;6.0706,5.2563,0;3.474,-2.0124,0;2.3134,5.2066,0;3.474,3.7537,0;4.3396,4.2546,0;5.2051,4.7554,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;3.4353,5.8381,0;3.9699,9.3328,0;1.4545,8.7004,0;5.7816,7.4735,0;2.133,4.223,0;4.8404,3.389,0;2.6085,-1.5114,0;2.6085,3.2528,0;4.7042,5.621,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.7102,8.1418,0;1.8516,7.0114,0;4.119,7.9692,0;1.9938,6.1926,0;4.6733,6.657,0;6.1387,4.1404,0;5.2732,3.6395,0;5.9564,3.4572,0;6.321,4.8236,0;5.8201,5.6891,0;6.5033,5.5068,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.8216,5.2968,0;2.8052,5.1164,0;3.2236,4.1864,0;3.7245,3.3209,0;4.0891,4.6873,0;3.7207,9.7663,0;.9545,8.7028,0;6.0325,7.906,0;1.662,4.0552,0;4.5909,2.9558,0;

Duplicates ChEBI191738_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191738_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191738_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191738_s0.sdf

Formula	C₂₃H₂₈O₁₂
MW	496.47
InChIKey	CVNASKZTCXDBBE-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	-429.33479
PM7_Total_Energy_ev	-6744.22801
PM7_Electronic_Energy_ev	-65979.5717
PM7_Dipole_Debye	4.71569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	404
PM7_COSMO_Volue_cubic_ang	566.5
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.2232471238655247
OPENEYE_Name	9-[(2~{S})-2-hydroxy-3-methyl-3-[(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)OC4C(C(C(C(O4)CO)O)O)O)O)oc(=O)cc3)OC
Canonical_SMILES	OC[C@H]1O[C@H](OC([C@H](COc2c3occc3c(c3c2oc(=O)cc3)OC)O)(C)C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3
InChI_3D	1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3/t12-,13+,15-,16-,17+,22-/m1/s1
AuxInfo	1/0/N:17,18,19,9,10,1,2,20,21,4,3,15,22,11,13,12,14,7,5,6,8,16,23,31,32,24,29,28,30,33,25,34,27,26,35/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;s22;s7s19;s8s21;s16s23;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;3.0919,7.819,0;2.3221,7.1806,0;4.0317,7.4769,0;2.4938,6.1902,0;4.2033,6.4865,0;5.706,3.8899,0;6.0706,5.2563,0;3.474,-2.0124,0;2.3134,5.2066,0;3.474,3.7537,0;4.3396,4.2546,0;5.2051,4.7554,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;3.4353,5.8381,0;3.9699,9.3328,0;1.4545,8.7004,0;5.7816,7.4735,0;2.133,4.223,0;4.8404,3.389,0;2.6085,-1.5114,0;2.6085,3.2528,0;4.7042,5.621,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.7102,8.1418,0;1.8516,7.0114,0;4.119,7.9692,0;1.9938,6.1926,0;4.6733,6.657,0;6.1387,4.1404,0;5.2732,3.6395,0;5.9564,3.4572,0;6.321,4.8236,0;5.8201,5.6891,0;6.5033,5.5068,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.8216,5.2968,0;2.8052,5.1164,0;3.2236,4.1864,0;3.7245,3.3209,0;4.0891,4.6873,0;3.7207,9.7663,0;.9545,8.7028,0;6.0325,7.906,0;1.662,4.0552,0;4.5909,2.9558,0;
Duplicates	ChEBI191738_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191738_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191738_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191738_s0.sdf