CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189448 (103652)

Formula C₂₇H₃₀O₁₆

MW 610.52

InChIKey QQBFHNKJGBCSLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.75

logP -2.3785

PSA 280.43

MR 141.015

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -615.26369

PM7_Total_Energy_ev -8445.06013

PM7_Electronic_Energy_ev -87971.9301

PM7_Dipole_Debye 7.06374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 484.13

PM7_COSMO_Volue_cubic_ang 664.56

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.41

PM7_Electronigativity_ev 5.41

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.571022449975598

OPENEYE_Name 8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2

InChI_3D 1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2/t15-,16+,19-,20-,21-,22+,23+,25+,26-,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,26,27,5,9,10,11,12,15,14,23,24,6,7,21,20,19,18,22,8,16,17,25,41,42,32,33,34,35,28,39,38,37,36,40,29,30,31,43/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;s7;s16;s17;;s18;s19;s19;s20;s21;s22;s23;s24;d15;s8s14;s16s23;s24s25;s9;s10;s11;s12;s18;s19;s20;s21;s22;s26;s27;s17s25;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-4.1311,1.1105,0;-.4274,4.7949,0;-4.4799,2.0477,0;-3.146,.9382,0;.5621,4.9717,0;-3.8371,2.8205,0;-2.5032,1.711,0;2.0722,5.8562,0;-5.3581,3.686,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-2.8455,2.6561,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-4.1252,-.6395,0;-.4331,6.5449,0;-5.9899,1.1633,0;-1.6275,.0683,0;2.9351,6.3616,0;-6.2272,4.1805,0;-1.6373,2.2114,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.623,1.0211,0;-.9201,4.8796,0;-4.8033,2.429,0;-3.3159,.468,0;.3891,5.4408,0;-3.6699,3.2918,0;-2.1809,1.3288,0;2.3249,5.4248,0;1.8195,6.2876,0;-5.6054,3.2514,0;-5.1108,4.1206,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-4.5574,-.8909,0;-.867,6.7935,0;-6.4245,1.4105,0;-1.6258,-.4317,0;3.3696,6.1143,0;-6.6587,3.9278,0;

Duplicates ChEBI189448

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189448.sdf

Formula	C₂₇H₃₀O₁₆
MW	610.52
InChIKey	QQBFHNKJGBCSLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.75
logP	-2.3785
PSA	280.43
MR	141.015
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-615.26369
PM7_Total_Energy_ev	-8445.06013
PM7_Electronic_Energy_ev	-87971.9301
PM7_Dipole_Debye	7.06374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	484.13
PM7_COSMO_Volue_cubic_ang	664.56
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.41
PM7_Electronigativity_ev	5.41
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.571022449975598
OPENEYE_Name	8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2
InChI_3D	1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2/t15-,16+,19-,20-,21-,22+,23+,25+,26-,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,26,27,5,9,10,11,12,15,14,23,24,6,7,21,20,19,18,22,8,16,17,25,41,42,32,33,34,35,28,39,38,37,36,40,29,30,31,43/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;s7;s16;s17;;s18;s19;s19;s20;s21;s22;s23;s24;d15;s8s14;s16s23;s24s25;s9;s10;s11;s12;s18;s19;s20;s21;s22;s26;s27;s17s25;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-4.1311,1.1105,0;-.4274,4.7949,0;-4.4799,2.0477,0;-3.146,.9382,0;.5621,4.9717,0;-3.8371,2.8205,0;-2.5032,1.711,0;2.0722,5.8562,0;-5.3581,3.686,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-2.8455,2.6561,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-4.1252,-.6395,0;-.4331,6.5449,0;-5.9899,1.1633,0;-1.6275,.0683,0;2.9351,6.3616,0;-6.2272,4.1805,0;-1.6373,2.2114,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.623,1.0211,0;-.9201,4.8796,0;-4.8033,2.429,0;-3.3159,.468,0;.3891,5.4408,0;-3.6699,3.2918,0;-2.1809,1.3288,0;2.3249,5.4248,0;1.8195,6.2876,0;-5.6054,3.2514,0;-5.1108,4.1206,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-4.5574,-.8909,0;-.867,6.7935,0;-6.4245,1.4105,0;-1.6258,-.4317,0;3.3696,6.1143,0;-6.6587,3.9278,0;
Duplicates	ChEBI189448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189448.sdf