CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184967_s0 (99654)

Formula C₂₁H₂₀O₁₂

MW 464.38

InChIKey BVXAICGLDCMTRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.85

logP 0.1943

PSA 210.51

MR 111.018

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.94462

PM7_Total_Energy_ev -6391.23137

PM7_Electronic_Energy_ev -52421.82336

PM7_Dipole_Debye 5.98388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 414.28

PM7_COSMO_Volue_cubic_ang 484.37

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.492464961636829

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

SMILES c1c(cc(c(c1O)O)O)c2cc(=O)c3c(o2)cc(c(c3OC4C(C(C(C(O4)C)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c(O)c(O)cc2c1c(=O)cc(o2)c1cc(O)c(c(c1)O)O

InChI 1/C21H20O12/c1-6-15(26)18(29)19(30)21(31-6)33-20-14-8(22)4-12(32-13(14)5-11(25)17(20)28)7-2-9(23)16(27)10(24)3-7/h2-6,15,18-19,21,23-30H,1H3

InChI_3D 1S/C21H20O12/c1-6-15(26)18(29)19(30)21(31-6)33-20-14-8(22)4-12(32-13(14)5-11(25)17(20)28)7-2-9(23)16(27)10(24)3-7/h2-6,15,18-19,21,23-30H,1H3/t6-,15+,18+,19+,21+/m1/s1

AuxInfo 1/0/N:21,1,2,13,3,19,4,15,7,8,9,14,6,5,17,11,12,16,18,10,20,22,25,26,27,31,28,29,30,32,24,23,33/E:(2,3)(9,10)(23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;;s4d13;s5s13;;s16;s16;s17;s18;s19;d15;s6s14;s19s20;s7;s8;s9;s11;s12;s16;s17;s18;s10s20;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;1.2782,-3.8892,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;6.9552,3.0005,0;-.8653,-.5013,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-1.9739,-1.9914,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-.9878,-1.6675,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.3691,-3.3976,0;1.1872,-4.3809,0;1.7698,-3.9802,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;6.9563,3.5005,0;-1.2987,-.2519,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-2.1437,-1.5211,0;

Duplicates ChEBI184967_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184967_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184967_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184967_s0.sdf

Formula	C₂₁H₂₀O₁₂
MW	464.38
InChIKey	BVXAICGLDCMTRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.85
logP	0.1943
PSA	210.51
MR	111.018
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.94462
PM7_Total_Energy_ev	-6391.23137
PM7_Electronic_Energy_ev	-52421.82336
PM7_Dipole_Debye	5.98388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	414.28
PM7_COSMO_Volue_cubic_ang	484.37
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.492464961636829
OPENEYE_Name	6,7-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2cc(=O)c3c(o2)cc(c(c3OC4C(C(C(C(O4)C)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c(O)c(O)cc2c1c(=O)cc(o2)c1cc(O)c(c(c1)O)O
InChI	1/C21H20O12/c1-6-15(26)18(29)19(30)21(31-6)33-20-14-8(22)4-12(32-13(14)5-11(25)17(20)28)7-2-9(23)16(27)10(24)3-7/h2-6,15,18-19,21,23-30H,1H3
InChI_3D	1S/C21H20O12/c1-6-15(26)18(29)19(30)21(31-6)33-20-14-8(22)4-12(32-13(14)5-11(25)17(20)28)7-2-9(23)16(27)10(24)3-7/h2-6,15,18-19,21,23-30H,1H3/t6-,15+,18+,19+,21+/m1/s1
AuxInfo	1/0/N:21,1,2,13,3,19,4,15,7,8,9,14,6,5,17,11,12,16,18,10,20,22,25,26,27,31,28,29,30,32,24,23,33/E:(2,3)(9,10)(23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;;s4d13;s5s13;;s16;s16;s17;s18;s19;d15;s6s14;s19s20;s7;s8;s9;s11;s12;s16;s17;s18;s10s20;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;1.2782,-3.8892,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;5.2151,4.002,0;6.9431,.9928,0;-.8675,1.5031,0;6.9552,3.0005,0;-.8653,-.5013,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-1.9739,-1.9914,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-.9878,-1.6675,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.3691,-3.3976,0;1.1872,-4.3809,0;1.7698,-3.9802,0;4.7819,4.2517,0;7.3774,1.2405,0;-1.2998,1.2518,0;6.9563,3.5005,0;-1.2987,-.2519,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-2.1437,-1.5211,0;
Duplicates	ChEBI184967_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184967_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184967_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184967_s0.sdf