CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191452_s0 (105256)

Formula C₃₀H₂₆O₁₃

MW 594.53

InChIKey XOUIVGIMRZSXJE-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 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.89

logP 1.3743

PSA 216.58

MR 149.245

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.24525

PM7_Total_Energy_ev -7872.67805

PM7_Electronic_Energy_ev -70470.67092

PM7_Dipole_Debye 6.65899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 558.97

PM7_COSMO_Volue_cubic_ang 650.3

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.261124620445344

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

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC(=O)/C=Cc2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:3,22,1,2,4,5,6,23,7,9,8,19,30,12,10,14,17,15,16,18,21,20,13,28,24,11,26,25,27,29,41,35,36,37,31,32,39,38,40,42,43,33,34/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;s15;s16;s18;s25;s26;s27;s30;s14s24;s17s29;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;8.698,6.9965,0;5.2157,3.002,0;6.0797,1.4974,0;9.5631,7.4982,0;9.5643,5.4931,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;8.6942,5.9964,0;1.7374,1.0057,0;6.088,2.5025,0;10.4331,6.9949,0;10.4382,5.9897,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.827,5.4985,0;7.8247,4.4985,0;6.9575,4.0005,0;-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;6.0927,4.5025,0;2.6052,1.5109,0;-2.0768,1.9447,0;11.2981,7.4966,0;11.3038,5.489,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;8.2652,7.2468,0;5.2154,3.502,0;6.5114,1.2451,0;9.5628,7.9982,0;9.5624,4.9931,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.3946,5.7495,0;8.2571,4.2474,0;-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;11.2971,7.9966,0;11.737,5.7386,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI191452_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191452_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191452_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191452_s0.sdf

Formula	C₃₀H₂₆O₁₃
MW	594.53
InChIKey	XOUIVGIMRZSXJE-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	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.89
logP	1.3743
PSA	216.58
MR	149.245
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.24525
PM7_Total_Energy_ev	-7872.67805
PM7_Electronic_Energy_ev	-70470.67092
PM7_Dipole_Debye	6.65899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	558.97
PM7_COSMO_Volue_cubic_ang	650.3
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.261124620445344
OPENEYE_Name	[4-[5-hydroxy-4-oxo-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-yl]phenyl] (~{Z})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=Cc5ccc(c(c5)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC(=O)/C=Cc2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H26O13/c31-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-3-5-16(6-4-15)40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2
InChI_3D	1S/C30H26O13/c31-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-3-5-16(6-4-15)40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2/b8-2-/t24-,27-,28+,29+,30-/m1/s1
AuxInfo	1/0/N:3,22,1,2,4,5,6,23,7,9,8,19,30,12,10,14,17,15,16,18,21,20,13,28,24,11,26,25,27,29,41,35,36,37,31,32,39,38,40,42,43,33,34/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;s15;s16;s18;s25;s26;s27;s30;s14s24;s17s29;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;8.698,6.9965,0;5.2157,3.002,0;6.0797,1.4974,0;9.5631,7.4982,0;9.5643,5.4931,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;8.6942,5.9964,0;1.7374,1.0057,0;6.088,2.5025,0;10.4331,6.9949,0;10.4382,5.9897,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.827,5.4985,0;7.8247,4.4985,0;6.9575,4.0005,0;-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;6.0927,4.5025,0;2.6052,1.5109,0;-2.0768,1.9447,0;11.2981,7.4966,0;11.3038,5.489,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;8.2652,7.2468,0;5.2154,3.502,0;6.5114,1.2451,0;9.5628,7.9982,0;9.5624,4.9931,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.3946,5.7495,0;8.2571,4.2474,0;-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;11.2971,7.9966,0;11.737,5.7386,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI191452_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191452_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191452_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191452_s0.sdf