CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191974_s0 (105678)

Formula C₂₇H₃₀O₁₅

MW 594.52

InChIKey YONLJLRPNAUKHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.31

logP -2.1259

PSA 249.2

MR 138.495

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.29906

PM7_Total_Energy_ev -8149.5458

PM7_Electronic_Energy_ev -77248.01622

PM7_Dipole_Debye 6.90939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 528.02

PM7_COSMO_Volue_cubic_ang 640.64

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 3.1657836298932382

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2

InChI_3D 1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,13,26,27,7,10,11,12,15,14,9,22,23,8,18,16,17,20,21,19,24,25,39,40,32,33,28,36,34,35,37,38,41,29,30,31,42/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d15;s9s14;s22s25;s23s24;s10;s12;s16;s17;s18;s20;s21;s26;s27;s11s24;s19s25;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-7.7016,-.6784,0;-3.3584,.3957,0;-8.0584,.2559,0;-3.7096,1.332,0;-6.7151,-.8423,0;-2.3728,.226,0;-7.4221,1.0341,0;-3.0688,2.1065,0;-1.732,1.0005,0;-6.0789,-.064,0;-6.8512,2.6883,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-6.4292,.8781,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;-7.6809,-2.4283,0;-3.3479,-1.3543,0;-9.5609,-.6414,0;-5.1893,-1.6993,0;-1.5038,-.2688,0;-6.525,3.6336,0;-2.1564,4.7007,0;-.8675,1.5031,0;-5.2173,.4436,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-8.1928,-.772,0;-3.8501,.305,0;-8.385,.6344,0;-4.034,1.7125,0;-6.881,-1.3139,0;-2.5415,-.2447,0;-7.8588,1.2777,0;-3.504,2.3526,0;-1.4088,.6191,0;-5.7534,-.4436,0;-7.3239,2.8515,0;-6.3786,2.5252,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9563,3.5005,0;1.3004,-1.748,0;-8.1109,-2.6834,0;-3.7794,-1.6068,0;-9.9975,-.3978,0;-5.1834,-2.1992,0;-1.5008,-.7688,0;-6.8527,4.0112,0;-2.4819,5.0802,0;

Duplicates ChEBI191974_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191974_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191974_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191974_s0.sdf

Formula	C₂₇H₃₀O₁₅
MW	594.52
InChIKey	YONLJLRPNAUKHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.31
logP	-2.1259
PSA	249.2
MR	138.495
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.29906
PM7_Total_Energy_ev	-8149.5458
PM7_Electronic_Energy_ev	-77248.01622
PM7_Dipole_Debye	6.90939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	528.02
PM7_COSMO_Volue_cubic_ang	640.64
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	3.1657836298932382
OPENEYE_Name	7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2
InChI_3D	1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,13,26,27,7,10,11,12,15,14,9,22,23,8,18,16,17,20,21,19,24,25,39,40,32,33,28,36,34,35,37,38,41,29,30,31,42/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d15;s9s14;s22s25;s23s24;s10;s12;s16;s17;s18;s20;s21;s26;s27;s11s24;s19s25;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-7.7016,-.6784,0;-3.3584,.3957,0;-8.0584,.2559,0;-3.7096,1.332,0;-6.7151,-.8423,0;-2.3728,.226,0;-7.4221,1.0341,0;-3.0688,2.1065,0;-1.732,1.0005,0;-6.0789,-.064,0;-6.8512,2.6883,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-6.4292,.8781,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;-7.6809,-2.4283,0;-3.3479,-1.3543,0;-9.5609,-.6414,0;-5.1893,-1.6993,0;-1.5038,-.2688,0;-6.525,3.6336,0;-2.1564,4.7007,0;-.8675,1.5031,0;-5.2173,.4436,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-8.1928,-.772,0;-3.8501,.305,0;-8.385,.6344,0;-4.034,1.7125,0;-6.881,-1.3139,0;-2.5415,-.2447,0;-7.8588,1.2777,0;-3.504,2.3526,0;-1.4088,.6191,0;-5.7534,-.4436,0;-7.3239,2.8515,0;-6.3786,2.5252,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9563,3.5005,0;1.3004,-1.748,0;-8.1109,-2.6834,0;-3.7794,-1.6068,0;-9.9975,-.3978,0;-5.1834,-2.1992,0;-1.5008,-.7688,0;-6.8527,4.0112,0;-2.4819,5.0802,0;
Duplicates	ChEBI191974_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191974_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191974_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191974_s0.sdf