CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191754 (105508)

Formula C₃₁H₂₈O₁₂

MW 592.55

InChIKey KATSZCAOGZFWJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.27

logP 2.9964

PSA 220.76

MR 151.679

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.04385

PM7_Total_Energy_ev -7728.69856

PM7_Electronic_Energy_ev -81645.85452

PM7_Dipole_Debye 1.25517

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 462.72

PM7_COSMO_Volue_cubic_ang 658.39

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.437030332056194

OPENEYE_Name (2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-8-[[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]methyl]chromane-3,5,7-triol

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)Cc4c5c(c(cc4O)O)CC(C(O5)c6ccc(c(c6)O)O)O)O2)O)O)O

Canonical_SMILES O[C@H]1Cc2c(O)cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O

InChI 1/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2

InChI_3D 1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,31,25,26,7,8,9,10,13,14,11,12,17,18,23,24,21,22,19,20,29,30,27,28,15,16,34,35,40,41,38,39,36,37,42,43,32,33/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;;;;d11s13;d12s14;s3;s4;s5d17;s6d18;d7s11;d8s12;s7d13;s8d14;s11;s12;s9;s10;s25s27;s26s28;s13s14;s15s27;s16s28;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.807,2.1146,0;-3.0717,2.913,0;5.1556,3.0519,0;-3.4203,1.9757,0;3.179,2.7149,0;-1.4437,2.3127,0;;1.7353,5.0276,0;3.8219,1.9422,0;-2.0866,3.0854,0;1.736,-.0012,0;-.0007,5.0288,0;.868,1.5138,0;.8673,3.5138,0;1.7374,1.0057,0;-.0021,4.0219,0;4.5127,3.8246,0;-2.7774,1.203,0;3.5211,3.66,0;-1.7858,1.3676,0;.868,-.4978,0;.8673,5.5254,0;0,1.0057,0;1.7353,4.0219,0;2.6026,-.5032,0;-.8673,5.5308,0;3.4774,1.0034,0;-1.7421,4.0242,0;3.4761,-.0036,0;-1.7408,5.0312,0;.8676,2.5138,0;2.6052,1.5109,0;-.8699,3.5167,0;4.8613,4.7618,0;-3.1261,.2658,0;2.8815,4.4287,0;-1.1462,.5989,0;.8675,-1.4978,0;.8678,6.5254,0;-.8675,1.5031,0;2.6028,3.5245,0;5.2002,.2965,0;-3.4649,4.7311,0;5.1268,1.7303,0;-3.3915,3.2973,0;5.6485,3.136,0;-3.9132,1.8916,0;2.6865,2.6286,0;-.9512,2.399,0;-.4327,-.2506,0;2.1679,5.2782,0;2.9228,-.8872,0;2.2803,-.8855,0;-1.1875,5.9148,0;-.545,5.9131,0;3.9696,.9156,0;-2.2343,4.112,0;3.6456,-.474,0;-1.9103,5.5016,0;.3676,2.5136,0;1.3676,2.514,0;5.3544,4.8452,0;-3.6191,.1824,0;3.0544,4.8978,0;-1.3191,.1298,0;1.3004,-1.748,0;.4349,6.7756,0;-1.2998,1.2518,0;3.0351,3.7758,0;5.5207,-.0873,0;-3.7854,5.1149,0;

Duplicates ChEBI191754

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191754.sdf

Formula	C₃₁H₂₈O₁₂
MW	592.55
InChIKey	KATSZCAOGZFWJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.27
logP	2.9964
PSA	220.76
MR	151.679
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.04385
PM7_Total_Energy_ev	-7728.69856
PM7_Electronic_Energy_ev	-81645.85452
PM7_Dipole_Debye	1.25517
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	462.72
PM7_COSMO_Volue_cubic_ang	658.39
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.437030332056194
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-8-[[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]methyl]chromane-3,5,7-triol
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)Cc4c5c(c(cc4O)O)CC(C(O5)c6ccc(c(c6)O)O)O)O2)O)O)O
Canonical_SMILES	O[C@H]1Cc2c(O)cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O
InChI	1/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2
InChI_3D	1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,31,25,26,7,8,9,10,13,14,11,12,17,18,23,24,21,22,19,20,29,30,27,28,15,16,34,35,40,41,38,39,36,37,42,43,32,33/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;;;;d11s13;d12s14;s3;s4;s5d17;s6d18;d7s11;d8s12;s7d13;s8d14;s11;s12;s9;s10;s25s27;s26s28;s13s14;s15s27;s16s28;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.807,2.1146,0;-3.0717,2.913,0;5.1556,3.0519,0;-3.4203,1.9757,0;3.179,2.7149,0;-1.4437,2.3127,0;;1.7353,5.0276,0;3.8219,1.9422,0;-2.0866,3.0854,0;1.736,-.0012,0;-.0007,5.0288,0;.868,1.5138,0;.8673,3.5138,0;1.7374,1.0057,0;-.0021,4.0219,0;4.5127,3.8246,0;-2.7774,1.203,0;3.5211,3.66,0;-1.7858,1.3676,0;.868,-.4978,0;.8673,5.5254,0;0,1.0057,0;1.7353,4.0219,0;2.6026,-.5032,0;-.8673,5.5308,0;3.4774,1.0034,0;-1.7421,4.0242,0;3.4761,-.0036,0;-1.7408,5.0312,0;.8676,2.5138,0;2.6052,1.5109,0;-.8699,3.5167,0;4.8613,4.7618,0;-3.1261,.2658,0;2.8815,4.4287,0;-1.1462,.5989,0;.8675,-1.4978,0;.8678,6.5254,0;-.8675,1.5031,0;2.6028,3.5245,0;5.2002,.2965,0;-3.4649,4.7311,0;5.1268,1.7303,0;-3.3915,3.2973,0;5.6485,3.136,0;-3.9132,1.8916,0;2.6865,2.6286,0;-.9512,2.399,0;-.4327,-.2506,0;2.1679,5.2782,0;2.9228,-.8872,0;2.2803,-.8855,0;-1.1875,5.9148,0;-.545,5.9131,0;3.9696,.9156,0;-2.2343,4.112,0;3.6456,-.474,0;-1.9103,5.5016,0;.3676,2.5136,0;1.3676,2.514,0;5.3544,4.8452,0;-3.6191,.1824,0;3.0544,4.8978,0;-1.3191,.1298,0;1.3004,-1.748,0;.4349,6.7756,0;-1.2998,1.2518,0;3.0351,3.7758,0;5.5207,-.0873,0;-3.7854,5.1149,0;
Duplicates	ChEBI191754
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191754.sdf