CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192836_s0 (106352)

Formula C₃₀H₂₆O₁₂

MW 578.53

InChIKey XTSAKAIOOOOJPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.5

logP 2.753

PSA 196.35

MR 148.345

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.94344

PM7_Total_Energy_ev -7577.79997

PM7_Electronic_Energy_ev -78669.85679

PM7_Dipole_Debye 1.99163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 467.5

PM7_COSMO_Volue_cubic_ang 642.02

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.0799094950876755

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)OC(=O)C=Cc5ccc(cc5)O)O

Canonical_SMILES Oc1ccc(cc1)/C=CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

InChI 1/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3

InChI_3D 1S/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3/b11-4-/t14-,24+,26+,29+,30+/m1/s1

AuxInfo 1/0/N:30,3,4,22,1,2,7,8,5,6,23,10,9,28,13,11,16,15,17,18,14,24,12,26,20,25,19,21,27,29,36,35,37,38,32,40,31,39,34,33,42,41/E:(2,3)(5,6)(7,8)(9,10)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s14s19;s28s29;s15;s16;s17;s18;s25;s26;s21s29;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;10.5252,-2.8259,0;9.6573,-1.3236,0;5.2157,3.002,0;6.0797,1.4974,0;11.3956,-2.323,0;10.5277,-.8207,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;9.6605,-2.3236,0;1.7374,1.0057,0;6.088,2.5025,0;11.4012,-1.3179,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.7946,-2.8239,0;7.9284,-2.3241,0;7.0626,-2.8244,0;4.037,-3.9651,0;3.0515,-3.7955,0;4.6811,-3.2001,0;2.7065,-2.8514,0;4.3361,-2.2559,0;1.1938,-3.7313,0;2.5998,-1.5032,0;7.0628,-3.8244,0;2.6052,1.5109,0;3.3471,-2.0768,0;6.9552,3.0005,0;12.2671,-.8176,0;-.8675,1.5031,0;.8675,-1.4978,0;5.5528,-4.8396,0;3.0571,-5.5455,0;4.3408,-.5059,0;6.1964,-2.3246,0;3.9112,2.7518,0;5.2061,.4968,0;10.5246,-3.3259,0;9.2238,-1.0743,0;5.2154,3.502,0;6.5114,1.2451,0;11.828,-2.5742,0;10.526,-.3207,0;.8678,2.0138,0;-.4327,-.2506,0;8.7947,-3.3239,0;7.9283,-1.8241,0;3.8671,-4.4353,0;2.5593,-3.8834,0;5.0022,-3.5833,0;2.3831,-2.47,0;4.8286,-2.1694,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;6.9563,3.5005,0;12.7002,-1.0675,0;-1.2998,1.2518,0;.4343,-1.7476,0;5.553,-5.3396,0;2.6249,-5.7969,0;

Duplicates ChEBI192836_s0;ChEBI193184_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192836_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192836_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192836_s0.sdf

Formula	C₃₀H₂₆O₁₂
MW	578.53
InChIKey	XTSAKAIOOOOJPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.5
logP	2.753
PSA	196.35
MR	148.345
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.94344
PM7_Total_Energy_ev	-7577.79997
PM7_Electronic_Energy_ev	-78669.85679
PM7_Dipole_Debye	1.99163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	467.5
PM7_COSMO_Volue_cubic_ang	642.02
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.0799094950876755
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] (~{Z})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)OC(=O)C=Cc5ccc(cc5)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI	1/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3
InChI_3D	1S/C30H26O12/c1-14-24(36)26(38)29(41-22(35)11-4-15-2-7-17(31)8-3-15)30(39-14)42-28-25(37)23-20(34)12-19(33)13-21(23)40-27(28)16-5-9-18(32)10-6-16/h2-14,24,26,29-34,36,38H,1H3/b11-4-/t14-,24+,26+,29+,30+/m1/s1
AuxInfo	1/0/N:30,3,4,22,1,2,7,8,5,6,23,10,9,28,13,11,16,15,17,18,14,24,12,26,20,25,19,21,27,29,36,35,37,38,32,40,31,39,34,33,42,41/E:(2,3)(5,6)(7,8)(9,10)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s14s19;s28s29;s15;s16;s17;s18;s25;s26;s21s29;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;10.5252,-2.8259,0;9.6573,-1.3236,0;5.2157,3.002,0;6.0797,1.4974,0;11.3956,-2.323,0;10.5277,-.8207,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;9.6605,-2.3236,0;1.7374,1.0057,0;6.088,2.5025,0;11.4012,-1.3179,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.7946,-2.8239,0;7.9284,-2.3241,0;7.0626,-2.8244,0;4.037,-3.9651,0;3.0515,-3.7955,0;4.6811,-3.2001,0;2.7065,-2.8514,0;4.3361,-2.2559,0;1.1938,-3.7313,0;2.5998,-1.5032,0;7.0628,-3.8244,0;2.6052,1.5109,0;3.3471,-2.0768,0;6.9552,3.0005,0;12.2671,-.8176,0;-.8675,1.5031,0;.8675,-1.4978,0;5.5528,-4.8396,0;3.0571,-5.5455,0;4.3408,-.5059,0;6.1964,-2.3246,0;3.9112,2.7518,0;5.2061,.4968,0;10.5246,-3.3259,0;9.2238,-1.0743,0;5.2154,3.502,0;6.5114,1.2451,0;11.828,-2.5742,0;10.526,-.3207,0;.8678,2.0138,0;-.4327,-.2506,0;8.7947,-3.3239,0;7.9283,-1.8241,0;3.8671,-4.4353,0;2.5593,-3.8834,0;5.0022,-3.5833,0;2.3831,-2.47,0;4.8286,-2.1694,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;6.9563,3.5005,0;12.7002,-1.0675,0;-1.2998,1.2518,0;.4343,-1.7476,0;5.553,-5.3396,0;2.6249,-5.7969,0;
Duplicates	ChEBI192836_s0;ChEBI193184_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192836_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192836_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192836_s0.sdf