CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190765_s0 (104660)

Formula C₂₅H₃₀O₁₁

MW 506.51

InChIKey XXFCBPIMGMNTRN-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.81

logP 0.2199

PSA 176.12

MR 125.207

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.63565

PM7_Total_Energy_ev -6722.99763

PM7_Electronic_Energy_ev -61586.90564

PM7_Dipole_Debye 8.62109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 469.75

PM7_COSMO_Volue_cubic_ang 578.65

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.078300681065161

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-[(2~{S})-2-(1-hydroxy-1-methyl-ethyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-6-yl]-2-methyl-but-3-enoxy]tetrahydropyran-2-carboxylic acid

SMILES c1c2c(cc3c1CC(O3)C(C)(C)O)oc(=O)c(c2)C(C=C)(C)COC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES C=C[C@@](c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C

InChI 1/C25H30O11/c1-5-25(4,10-33-23-19(28)17(26)18(27)20(36-23)21(29)30)13-7-11-6-12-8-16(24(2,3)32)34-14(12)9-15(11)35-22(13)31/h5-7,9,16-20,23,26-28,32H,1,8,10H2,2-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H30O11/c1-5-25(4,10-33-23-19(28)17(26)18(27)20(36-23)21(29)30)13-7-11-6-12-8-16(24(2,3)32)34-14(12)9-15(11)35-22(13)31/h5-7,9,16-20,23,26-28,32H,1,8,10H2,2-4H3,(H,29,30)/t16-,17+,18-,19-,20-,23-,25+/m0/s1

AuxInfo 1/1/N:10,21,22,20,11,1,7,13,2,23,3,4,8,6,5,18,16,15,17,14,12,9,19,25,24,33,32,34,27,31,26,35,36,29,28,30/E:(2,3)(29,30)/F:10,21,22,20,11,1,7,13,2,23,3,4,8,6,5,18,16,15,17,14,12,9,19,25,24,33,32,34,31,27,26,35,36,29,28,30/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;;s4;s12;s14;s15;s16;s13;s17;;;;;s8s11s20s23;s18s21s22;d9;d12;s5s9;s6s18;s14s19;s12;s15;s16;s17;s25;s19s23;s1;s2;s7;s10;s10;s11;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s31;s32;s33;s34;s35;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;3.4282,-3.2061,0;4.4354,-.3289,0;1.6783,-3.187,0;1.844,-4.1784,0;1.0703,-4.8121,0;.1327,-4.4644,0;5.0324,.4839,0;-.033,-3.473,0;-2.0156,.0011,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.0243,-1.7359,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;3.9376,-2.3456,0;.8737,1.5068,0;4.4438,1.3027,0;.739,-2.8292,0;3.9187,-4.0775,0;2.7024,-5.7034,0;.1832,-6.3206,0;-1.6173,-4.4504,0;6.4443,.4027,0;-.5286,-2.6044,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.8671,-.5811,0;4.2297,-.7846,0;1.7714,-2.6957,0;2.3155,-4.0121,0;1.4501,-5.1373,0;.0424,-4.9562,0;5.4022,.1474,0;-.504,-3.6407,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;-1.4585,-1.9837,0;-.59,-1.4881,0;4.4187,-4.083,0;3.2024,-5.7089,0;.4298,-6.7556,0;-1.8707,-4.8814,0;6.9339,.5042,0;

Duplicates ChEBI190765_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190765_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190765_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190765_s0.sdf

Formula	C₂₅H₃₀O₁₁
MW	506.51
InChIKey	XXFCBPIMGMNTRN-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.81
logP	0.2199
PSA	176.12
MR	125.207
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.63565
PM7_Total_Energy_ev	-6722.99763
PM7_Electronic_Energy_ev	-61586.90564
PM7_Dipole_Debye	8.62109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	469.75
PM7_COSMO_Volue_cubic_ang	578.65
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.078300681065161
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-[(2~{S})-2-(1-hydroxy-1-methyl-ethyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-6-yl]-2-methyl-but-3-enoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc3c1CC(O3)C(C)(C)O)oc(=O)c(c2)C(C=C)(C)COC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	C=C[C@@](c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C
InChI	1/C25H30O11/c1-5-25(4,10-33-23-19(28)17(26)18(27)20(36-23)21(29)30)13-7-11-6-12-8-16(24(2,3)32)34-14(12)9-15(11)35-22(13)31/h5-7,9,16-20,23,26-28,32H,1,8,10H2,2-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H30O11/c1-5-25(4,10-33-23-19(28)17(26)18(27)20(36-23)21(29)30)13-7-11-6-12-8-16(24(2,3)32)34-14(12)9-15(11)35-22(13)31/h5-7,9,16-20,23,26-28,32H,1,8,10H2,2-4H3,(H,29,30)/t16-,17+,18-,19-,20-,23-,25+/m0/s1
AuxInfo	1/1/N:10,21,22,20,11,1,7,13,2,23,3,4,8,6,5,18,16,15,17,14,12,9,19,25,24,33,32,34,27,31,26,35,36,29,28,30/E:(2,3)(29,30)/F:10,21,22,20,11,1,7,13,2,23,3,4,8,6,5,18,16,15,17,14,12,9,19,25,24,33,32,34,31,27,26,35,36,29,28,30/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;;s4;s12;s14;s15;s16;s13;s17;;;;;s8s11s20s23;s18s21s22;d9;d12;s5s9;s6s18;s14s19;s12;s15;s16;s17;s25;s19s23;s1;s2;s7;s10;s10;s11;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s31;s32;s33;s34;s35;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;3.4282,-3.2061,0;4.4354,-.3289,0;1.6783,-3.187,0;1.844,-4.1784,0;1.0703,-4.8121,0;.1327,-4.4644,0;5.0324,.4839,0;-.033,-3.473,0;-2.0156,.0011,0;5.1136,1.8958,0;6.5255,1.8146,0;-1.0243,-1.7359,0;-1.5199,-.8674,0;5.7789,1.1492,0;-.8597,1.5079,0;3.9376,-2.3456,0;.8737,1.5068,0;4.4438,1.3027,0;.739,-2.8292,0;3.9187,-4.0775,0;2.7024,-5.7034,0;.1832,-6.3206,0;-1.6173,-4.4504,0;6.4443,.4027,0;-.5286,-2.6044,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;4.8671,-.5811,0;4.2297,-.7846,0;1.7714,-2.6957,0;2.3155,-4.0121,0;1.4501,-5.1373,0;.0424,-4.9562,0;5.4022,.1474,0;-.504,-3.6407,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;-1.4585,-1.9837,0;-.59,-1.4881,0;4.4187,-4.083,0;3.2024,-5.7089,0;.4298,-6.7556,0;-1.8707,-4.8814,0;6.9339,.5042,0;
Duplicates	ChEBI190765_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190765_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190765_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190765_s0.sdf