CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177990_s0 (94193)

Formula C₃₀H₂₆O₁₃

MW 594.53

InChIKey GKSHQQDCYIESFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.89

logP 1.7254

PSA 216.58

MR 149.506

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.09465

PM7_Total_Energy_ev -7872.92395

PM7_Electronic_Energy_ev -69997.22539

PM7_Dipole_Debye 7.72876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 562.92

PM7_COSMO_Volue_cubic_ang 647.07

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 3.2735704207920793

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)OC(=O)C=Cc5ccc(c(c5)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)OC(=O)/C=C/c1ccc(c(c1)O)O)O

InChI 1/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2

InChI_3D 1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/b8-2+/t24-,27-,28+,29+,30-/m1/s1

AuxInfo 1/0/N:3,22,1,2,4,5,6,23,7,9,8,19,30,12,10,14,17,15,16,18,21,20,13,28,24,11,26,27,25,29,41,35,36,37,38,31,32,39,40,42,33,34,43/E:(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;;s3d7;d8s11;s4d5;s6;s7d15;s8d9;s9d11;;s10d19;s11s19;s12;w22;s23;;s25;s25;s26;s27;s28;d21;d24;s13s20;s28s29;s14;s15;s16;s18;s26;s27;s30;s17s29;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-5.9244,-4.871,0;5.2157,3.002,0;6.0797,1.4974,0;-5.9228,-5.871,0;-4.1893,-4.8632,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-5.062,-4.3645,0;1.7374,1.0057,0;6.088,2.5025,0;-5.05,-6.3697,0;-4.1788,-5.8683,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.068,-3.3646,0;-4.205,-2.8594,0;-4.2109,-1.8594,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-5.0799,-1.3646,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;-5.0484,-7.3697,0;-3.3105,-6.3644,0;.8675,-1.4978,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;-3.3479,-1.3543,0;3.9112,2.7518,0;5.2061,.4968,0;-6.3585,-4.6229,0;5.2154,3.502,0;6.5114,1.2451,0;-6.355,-6.1223,0;-3.7581,-4.61,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-5.5025,-3.1171,0;-3.7705,-3.1068,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9563,3.5005,0;-5.481,-7.6203,0;-3.3083,-6.8644,0;1.3004,-1.748,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI177990_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177990_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177990_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177990_s0.sdf

Formula	C₃₀H₂₆O₁₃
MW	594.53
InChIKey	GKSHQQDCYIESFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.89
logP	1.7254
PSA	216.58
MR	149.506
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.09465
PM7_Total_Energy_ev	-7872.92395
PM7_Electronic_Energy_ev	-69997.22539
PM7_Dipole_Debye	7.72876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	562.92
PM7_COSMO_Volue_cubic_ang	647.07
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	3.2735704207920793
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)OC(=O)C=Cc5ccc(c(c5)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)OC(=O)/C=C/c1ccc(c(c1)O)O)O
InChI	1/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2
InChI_3D	1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/b8-2+/t24-,27-,28+,29+,30-/m1/s1
AuxInfo	1/0/N:3,22,1,2,4,5,6,23,7,9,8,19,30,12,10,14,17,15,16,18,21,20,13,28,24,11,26,27,25,29,41,35,36,37,38,31,32,39,40,42,33,34,43/E:(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;;s3d7;d8s11;s4d5;s6;s7d15;s8d9;s9d11;;s10d19;s11s19;s12;w22;s23;;s25;s25;s26;s27;s28;d21;d24;s13s20;s28s29;s14;s15;s16;s18;s26;s27;s30;s17s29;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-5.9244,-4.871,0;5.2157,3.002,0;6.0797,1.4974,0;-5.9228,-5.871,0;-4.1893,-4.8632,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-5.062,-4.3645,0;1.7374,1.0057,0;6.088,2.5025,0;-5.05,-6.3697,0;-4.1788,-5.8683,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.068,-3.3646,0;-4.205,-2.8594,0;-4.2109,-1.8594,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-5.0799,-1.3646,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;-5.0484,-7.3697,0;-3.3105,-6.3644,0;.8675,-1.4978,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;-3.3479,-1.3543,0;3.9112,2.7518,0;5.2061,.4968,0;-6.3585,-4.6229,0;5.2154,3.502,0;6.5114,1.2451,0;-6.355,-6.1223,0;-3.7581,-4.61,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-5.5025,-3.1171,0;-3.7705,-3.1068,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9563,3.5005,0;-5.481,-7.6203,0;-3.3083,-6.8644,0;1.3004,-1.748,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI177990_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177990_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177990_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177990_s0.sdf