CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190896_s0 (104780)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey STUPIBAVUHRBTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.92

logP -0.939

PSA 200.53

MR 106.953

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.45519

PM7_Total_Energy_ev -6151.06123

PM7_Electronic_Energy_ev -54170.2278

PM7_Dipole_Debye 3.08372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 395.99

PM7_COSMO_Volue_cubic_ang 488.93

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.475518196759803

OPENEYE_Name (2~{S},3~{R})-2-(3-hydroxyphenyl)-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromane-3,5,6,7-tetrol

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(c(c3O)O)O)C4C(C(C(C(O4)CO)O)O)O)O2)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c2O[C@@H](c3cccc(c3)O)[C@@H](Cc2c(c(c1O)O)O)O

InChI 1/C21H24O11/c22-6-11-14(26)17(29)18(30)21(31-11)12-15(27)16(28)13(25)9-5-10(24)19(32-20(9)12)7-2-1-3-8(23)4-7/h1-4,10-11,14,17-19,21-30H,5-6H2

InChI_3D 1S/C21H24O11/c22-6-11-14(26)17(29)18(30)21(31-11)12-15(27)16(28)13(25)9-5-10(24)19(32-20(9)12)7-2-1-3-8(23)4-7/h1-4,10-11,14,17-19,21-30H,5-6H2/t10-,11-,14-,17-,18+,19+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,21,5,9,6,16,20,7,10,19,11,12,18,17,14,8,15,32,24,28,25,31,26,27,30,29,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6s7;d3s4;s6;d7;d10s11;s6;s5;s7;s13s14;s15;s17;s18;s19;s20;s8s14;s15s20;s9;s10;s11;s12;s16;s17;s18;s19;s21;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;;2.6026,-.5032,0;3.4774,1.0034,0;.8674,3.2638,0;3.4761,-.0036,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;.5621,4.9717,0;2.0722,5.8562,0;2.6052,1.5109,0;1.2145,4.2071,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2002,.2965,0;-1.6373,2.2114,0;-2.2829,4.7234,0;-.4331,6.5449,0;2.9351,6.3616,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;1.3596,3.1762,0;3.6456,-.474,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;.3891,5.4408,0;1.8195,6.2876,0;2.3249,5.4248,0;6.4685,2.8466,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8646,-1.0013,0;5.5207,-.0873,0;-2.0705,2.4612,0;-2.7151,4.472,0;-.867,6.7935,0;2.9319,6.8616,0;

Duplicates ChEBI190896_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190896_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190896_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190896_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	STUPIBAVUHRBTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.92
logP	-0.939
PSA	200.53
MR	106.953
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.45519
PM7_Total_Energy_ev	-6151.06123
PM7_Electronic_Energy_ev	-54170.2278
PM7_Dipole_Debye	3.08372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	395.99
PM7_COSMO_Volue_cubic_ang	488.93
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.475518196759803
OPENEYE_Name	(2~{S},3~{R})-2-(3-hydroxyphenyl)-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromane-3,5,6,7-tetrol
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(c(c3O)O)O)C4C(C(C(C(O4)CO)O)O)O)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c2O[C@@H](c3cccc(c3)O)[C@@H](Cc2c(c(c1O)O)O)O
InChI	1/C21H24O11/c22-6-11-14(26)17(29)18(30)21(31-11)12-15(27)16(28)13(25)9-5-10(24)19(32-20(9)12)7-2-1-3-8(23)4-7/h1-4,10-11,14,17-19,21-30H,5-6H2
InChI_3D	1S/C21H24O11/c22-6-11-14(26)17(29)18(30)21(31-11)12-15(27)16(28)13(25)9-5-10(24)19(32-20(9)12)7-2-1-3-8(23)4-7/h1-4,10-11,14,17-19,21-30H,5-6H2/t10-,11-,14-,17-,18+,19+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,21,5,9,6,16,20,7,10,19,11,12,18,17,14,8,15,32,24,28,25,31,26,27,30,29,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6s7;d3s4;s6;d7;d10s11;s6;s5;s7;s13s14;s15;s17;s18;s19;s20;s8s14;s15s20;s9;s10;s11;s12;s16;s17;s18;s19;s21;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;;2.6026,-.5032,0;3.4774,1.0034,0;.8674,3.2638,0;3.4761,-.0036,0;-.1221,3.087,0;-.7645,3.8534,0;-.4274,4.7949,0;.5621,4.9717,0;2.0722,5.8562,0;2.6052,1.5109,0;1.2145,4.2071,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2002,.2965,0;-1.6373,2.2114,0;-2.2829,4.7234,0;-.4331,6.5449,0;2.9351,6.3616,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;1.3596,3.1762,0;3.6456,-.474,0;.0495,2.6173,0;-1.0854,3.4699,0;-.9201,4.8796,0;.3891,5.4408,0;1.8195,6.2876,0;2.3249,5.4248,0;6.4685,2.8466,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8646,-1.0013,0;5.5207,-.0873,0;-2.0705,2.4612,0;-2.7151,4.472,0;-.867,6.7935,0;2.9319,6.8616,0;
Duplicates	ChEBI190896_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190896_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190896_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190896_s0.sdf