CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189985_s0 (104093)

Formula C₃₀H₃₀O₁₅

MW 630.56

InChIKey GLAXWGBAKGLFEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.53

logP 1.3499

PSA 249.97

MR 151.59

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.94663

PM7_Total_Energy_ev -8518.17873

PM7_Electronic_Energy_ev -84285.79135

PM7_Dipole_Debye 8.42164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 558.64

PM7_COSMO_Volue_cubic_ang 704.13

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.0973363636363636

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1CCC(=O)C)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES CC(=O)CCc1ccc(cc1)O[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)O)O

InChI 1/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3

InChI_3D 1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3/t22-,25-,26+,27+,30-/m1/s1

AuxInfo 1/0/N:27,29,28,1,2,3,4,7,8,5,6,30,21,11,10,9,12,15,16,13,14,25,18,17,23,22,24,20,19,26,33,37,38,35,36,40,39,42,41,32,31,45,43,34,44/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(32,33)(34,35)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;d7s8;s1d2;s3d4;s5;d6;s7;d8;d13s14;d15s16;s9;s10;;;s22;s22;s23;s24;s21;s11;s21s28;s25;d19;d20;d21;s25s26;s13;s14;s15;s16;s17;s18;s22;s23;s12s26;s19s24;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;-5.2369,-1.0375,0;-5.5415,.6706,0;4.2182,.2057,0;-4.8994,-.0961,0;-1.1926,5.3312,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;-6.2264,-1.214,0;-6.5311,.4941,0;6.1984,.5529,0;-6.8786,-.4491,0;3.2333,.0331,0;-3.9149,.0795,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.2707,-.6853,0;-3.1997,3.8347,0;0,2.0104,0;5.8887,2.2601,0;6.4879,-1.1578,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;7.1834,.7256,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5665,2.6425,0;6.3151,-1.6269,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;7.3549,1.1953,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI189985_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189985_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189985_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189985_s0.sdf

Formula	C₃₀H₃₀O₁₅
MW	630.56
InChIKey	GLAXWGBAKGLFEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.53
logP	1.3499
PSA	249.97
MR	151.59
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.94663
PM7_Total_Energy_ev	-8518.17873
PM7_Electronic_Energy_ev	-84285.79135
PM7_Dipole_Debye	8.42164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	558.64
PM7_COSMO_Volue_cubic_ang	704.13
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.0973363636363636
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1CCC(=O)C)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	CC(=O)CCc1ccc(cc1)O[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)O)O
InChI	1/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3
InChI_3D	1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3/t22-,25-,26+,27+,30-/m1/s1
AuxInfo	1/0/N:27,29,28,1,2,3,4,7,8,5,6,30,21,11,10,9,12,15,16,13,14,25,18,17,23,22,24,20,19,26,33,37,38,35,36,40,39,42,41,32,31,45,43,34,44/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)(32,33)(34,35)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;d7s8;s1d2;s3d4;s5;d6;s7;d8;d13s14;d15s16;s9;s10;;;s22;s22;s23;s24;s21;s11;s21s28;s25;d19;d20;d21;s25s26;s13;s14;s15;s16;s17;s18;s22;s23;s12s26;s19s24;s20s30;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;4.5584,1.1461,0;4.8581,-.5628,0;-5.2369,-1.0375,0;-5.5415,.6706,0;4.2182,.2057,0;-4.8994,-.0961,0;-1.1926,5.3312,0;.0936,3.786,0;5.5485,1.3197,0;5.8482,-.3892,0;-6.2264,-1.214,0;-6.5311,.4941,0;6.1984,.5529,0;-6.8786,-.4491,0;3.2333,.0331,0;-3.9149,.0795,0;-3.3695,4.8202,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3078,5.1659,0;-1.8323,6.0997,0;-2.6009,5.46,0;-2.5903,1.1954,0;2.8903,-.9063,0;-3.2707,-.6853,0;-3.1997,3.8347,0;0,2.0104,0;5.8887,2.2601,0;6.4879,-1.1578,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;7.1834,.7256,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;4.2369,1.529,0;4.6859,-1.0322,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.4807,4.6967,0;-4.135,5.6351,0;-4.777,5.3388,0;-1.4481,6.4196,0;-2.1522,6.484,0;-2.281,5.0757,0;-2.9208,5.8442,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5665,2.6425,0;6.3151,-1.6269,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;7.3549,1.1953,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI189985_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189985_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189985_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189985_s0.sdf