CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191485_s0 (105282)

Formula C₂₇H₃₀O₁₃

MW 562.53

InChIKey LFECMQHDADBFMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.59

logP -0.8039

PSA 208.74

MR 135.31

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.3118

PM7_Total_Energy_ev -7558.89381

PM7_Electronic_Energy_ev -70394.61421

PM7_Dipole_Debye 5.53132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 516.98

PM7_COSMO_Volue_cubic_ang 622.98

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.0835524802300505

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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)C)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3

InChI_3D 1S/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3/t11-,18-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,5,7,6,13,27,22,8,11,12,15,14,10,23,9,18,16,17,20,21,19,25,24,38,32,28,35,33,34,36,37,30,39,29,31,40/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d15;s10s14;s22s25;s23s24;s12;s16;s17;s18;s20;s21;s27;s11s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;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;.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;-2.1564,4.7007,0;-.8675,1.5031,0;-5.2173,.4436,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.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;-6.6881,3.161,0;-2.9599,3.9233,0;-2.0165,3.5915,0;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;-2.4819,5.0802,0;

Duplicates ChEBI191485_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191485_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191485_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191485_s0.sdf

Formula	C₂₇H₃₀O₁₃
MW	562.53
InChIKey	LFECMQHDADBFMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.59
logP	-0.8039
PSA	208.74
MR	135.31
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.3118
PM7_Total_Energy_ev	-7558.89381
PM7_Electronic_Energy_ev	-70394.61421
PM7_Dipole_Debye	5.53132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	516.98
PM7_COSMO_Volue_cubic_ang	622.98
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.0835524802300505
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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)C)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3
InChI_3D	1S/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3/t11-,18-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,5,7,6,13,27,22,8,11,12,15,14,10,23,9,18,16,17,20,21,19,25,24,38,32,28,35,33,34,36,37,30,39,29,31,40/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d15;s10s14;s22s25;s23s24;s12;s16;s17;s18;s20;s21;s27;s11s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;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;.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;-2.1564,4.7007,0;-.8675,1.5031,0;-5.2173,.4436,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.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;-6.6881,3.161,0;-2.9599,3.9233,0;-2.0165,3.5915,0;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;-2.4819,5.0802,0;
Duplicates	ChEBI191485_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191485_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191485_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191485_s0.sdf