CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185300_s0 (99939)

Formula C₄₀H₃₂O₂₂

MW 864.68

InChIKey VSDICXYKDIGSQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 22

HB_Donor 14

HB_Acceptor 18

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.51

logP 2.1994

PSA 388.42

MR 204.151

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -794.51811

PM7_Total_Energy_ev -11840.48582

PM7_Electronic_Energy_ev -138293.15653

PM7_Dipole_Debye 2.52023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 685.05

PM7_COSMO_Volue_cubic_ang 910.36

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.3929075333915866

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1C(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)c1c(O)cc(c(c1O)[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O

InChI 1/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2

InChI_3D 1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2/t26-,33-,35-,36-,37-/m1/s1

AuxInfo 1/0/N:1,2,3,4,9,10,7,8,5,6,11,40,12,15,14,13,18,25,26,23,24,21,22,19,20,39,16,17,31,30,29,28,38,27,35,37,36,34,33,32,46,53,54,51,52,49,50,47,48,41,58,57,56,59,55,44,43,42,62,45,61,60/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)(24,25)(44,45)(46,47)(48,49)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;;s1d2;d5s6;d7s8;d9s10;;;s3d4;s5;d6;s7;d8;s9;d10;d11s16;s11d17;d16s17;d19s20;d21s22;d23s24;s12s16;s13;s14;s15;s17;s35;s36;s37;s38;s39;d31;d32;d33;d34;s35s39;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s38;s32s36;s33s37;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s35;s36;s37;s38;s39;s40;s40;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:-6.3338,-2.0933,0;-6.6284,-.3835,0;-7.3244,-2.264,0;-7.619,-.5542,0;-.5123,-3.6162,0;-2.1438,-3.026,0;3.7351,-1.7601,0;2.4049,-2.874,0;.8821,6.5568,0;2.5102,5.957,0;-4.2202,1.7905,0;-5.9908,-1.1539,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;1.5242,5.79,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.972,-1.4953,0;-.8542,-4.5615,0;-2.4858,-3.9712,0;4.3805,-2.5307,0;3.0503,-3.6447,0;1.2297,7.5,0;2.8577,6.9002,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-1.8427,-4.7438,0;4.0414,-3.4769,0;2.2192,7.6765,0;-4.2662,-.8568,0;-.8186,-1.9129,0;2.1086,-1.169,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.1659,-1.7374,0;2.4515,-.2296,0;.193,4.6819,0;0,2.0104,0;-8.9575,-1.665,0;-.2077,-5.3244,0;-3.4707,-4.1439,0;5.3649,-2.3551,0;2.7046,-4.583,0;.5876,8.2667,0;3.8437,7.067,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-2.1829,-5.6841,0;4.6834,-4.2436,0;2.5649,8.6148,0;2.5912,.7997,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8182,4.0831,0;-6.0134,-2.4771,0;-6.4548,.0854,0;-7.4959,-2.7336,0;-7.9377,-.1689,0;-.0202,-3.5277,0;-2.4654,-2.6431,0;3.9059,-1.2901,0;1.9123,-2.9597,0;.3895,6.4712,0;2.8295,5.5722,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.1304,-2.1342,0;.2842,-5.2351,0;-3.6422,-4.6135,0;5.535,-1.8849,0;3.0245,-4.9673,0;.0951,8.1803,0;4.0179,7.5357,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.8608,-6.0665,0;5.1759,-4.1573,0;2.245,8.9991,0;2.7627,1.2694,0;

Duplicates ChEBI185300_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185300_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185300_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185300_s0.sdf

Formula	C₄₀H₃₂O₂₂
MW	864.68
InChIKey	VSDICXYKDIGSQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	22
HB_Donor	14
HB_Acceptor	18
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.51
logP	2.1994
PSA	388.42
MR	204.151
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-794.51811
PM7_Total_Energy_ev	-11840.48582
PM7_Electronic_Energy_ev	-138293.15653
PM7_Dipole_Debye	2.52023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	685.05
PM7_COSMO_Volue_cubic_ang	910.36
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.3929075333915866
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1C(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)c1c(O)cc(c(c1O)[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O
InChI	1/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2
InChI_3D	1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2/t26-,33-,35-,36-,37-/m1/s1
AuxInfo	1/0/N:1,2,3,4,9,10,7,8,5,6,11,40,12,15,14,13,18,25,26,23,24,21,22,19,20,39,16,17,31,30,29,28,38,27,35,37,36,34,33,32,46,53,54,51,52,49,50,47,48,41,58,57,56,59,55,44,43,42,62,45,61,60/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)(24,25)(44,45)(46,47)(48,49)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;;s1d2;d5s6;d7s8;d9s10;;;s3d4;s5;d6;s7;d8;s9;d10;d11s16;s11d17;d16s17;d19s20;d21s22;d23s24;s12s16;s13;s14;s15;s17;s35;s36;s37;s38;s39;d31;d32;d33;d34;s35s39;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s38;s32s36;s33s37;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s35;s36;s37;s38;s39;s40;s40;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:-6.3338,-2.0933,0;-6.6284,-.3835,0;-7.3244,-2.264,0;-7.619,-.5542,0;-.5123,-3.6162,0;-2.1438,-3.026,0;3.7351,-1.7601,0;2.4049,-2.874,0;.8821,6.5568,0;2.5102,5.957,0;-4.2202,1.7905,0;-5.9908,-1.1539,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;1.5242,5.79,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.972,-1.4953,0;-.8542,-4.5615,0;-2.4858,-3.9712,0;4.3805,-2.5307,0;3.0503,-3.6447,0;1.2297,7.5,0;2.8577,6.9002,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-1.8427,-4.7438,0;4.0414,-3.4769,0;2.2192,7.6765,0;-4.2662,-.8568,0;-.8186,-1.9129,0;2.1086,-1.169,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.1659,-1.7374,0;2.4515,-.2296,0;.193,4.6819,0;0,2.0104,0;-8.9575,-1.665,0;-.2077,-5.3244,0;-3.4707,-4.1439,0;5.3649,-2.3551,0;2.7046,-4.583,0;.5876,8.2667,0;3.8437,7.067,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-2.1829,-5.6841,0;4.6834,-4.2436,0;2.5649,8.6148,0;2.5912,.7997,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8182,4.0831,0;-6.0134,-2.4771,0;-6.4548,.0854,0;-7.4959,-2.7336,0;-7.9377,-.1689,0;-.0202,-3.5277,0;-2.4654,-2.6431,0;3.9059,-1.2901,0;1.9123,-2.9597,0;.3895,6.4712,0;2.8295,5.5722,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.1304,-2.1342,0;.2842,-5.2351,0;-3.6422,-4.6135,0;5.535,-1.8849,0;3.0245,-4.9673,0;.0951,8.1803,0;4.0179,7.5357,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.8608,-6.0665,0;5.1759,-4.1573,0;2.245,8.9991,0;2.7627,1.2694,0;
Duplicates	ChEBI185300_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185300_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185300_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185300_s0.sdf