CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185076_s0 (99740)

Formula C₂₁H₂₀O₁₂

MW 464.38

InChIKey WLCYEFFWFTVKQR-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 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2

logP -0.5389

PSA 210.51

MR 110.157

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.06769

PM7_Total_Energy_ev -6391.8404

PM7_Electronic_Energy_ev -56510.81811

PM7_Dipole_Debye 3.99967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 381.72

PM7_COSMO_Volue_cubic_ang 486.04

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.1163588174400196

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

SMILES c1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)c3c(c(=O)c4c(o3)cc(cc4O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc(c2c2oc3cc(O)cc(c3c(=O)c2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2

InChI_3D 1S/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2/t12-,15-,17+,19+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,21,11,9,12,10,8,19,6,7,17,14,16,15,18,13,20,32,26,25,27,30,22,29,28,31,23,33,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s6;s2d7;d3s7;s4d5;s5d6;s7;s6;d13s14;;s16;s16;s17;s18;s19;d14;s8s13;s19s20;s9;s11;s12;s15;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.0879,2.4921,0;6.0797,1.4921,0;5.22,2.9993,0;.868,1.5138,0;;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2125,.9942,0;4.344,2.5065,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.2004,5.7226,0;2.2136,5.5609,0;3.8384,4.9524,0;1.8611,4.6195,0;3.4859,4.0111,0;1.2083,3.862,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.4954,3.8398,0;5.2086,-.0058,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.7231,6.585,0;2.2331,7.3107,0;4.7003,4.4453,0;.5554,3.1044,0;3.4806,3.0111,0;6.5226,2.7392,0;6.5114,1.2398,0;5.2241,3.4993,0;.8678,2.0138,0;-.4327,-.2506,0;3.0342,6.1941,0;1.7221,5.6527,0;4.1626,5.3331,0;1.4309,4.8743,0;3.9776,3.9207,0;.8295,4.1884,0;1.587,3.5356,0;5.6407,-.2575,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;4.7273,7.085,0;1.8029,7.5656,0;5.1353,4.6917,0;.0642,3.1977,0;

Duplicates ChEBI185076_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185076_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185076_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185076_s0.sdf

Formula	C₂₁H₂₀O₁₂
MW	464.38
InChIKey	WLCYEFFWFTVKQR-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	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2
logP	-0.5389
PSA	210.51
MR	110.157
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.06769
PM7_Total_Energy_ev	-6391.8404
PM7_Electronic_Energy_ev	-56510.81811
PM7_Dipole_Debye	3.99967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	381.72
PM7_COSMO_Volue_cubic_ang	486.04
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.1163588174400196
OPENEYE_Name	3,5,7-trihydroxy-2-[2-hydroxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
SMILES	c1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)c3c(c(=O)c4c(o3)cc(cc4O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc(c2c2oc3cc(O)cc(c3c(=O)c2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2
InChI_3D	1S/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2/t12-,15-,17+,19+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,21,11,9,12,10,8,19,6,7,17,14,16,15,18,13,20,32,26,25,27,30,22,29,28,31,23,33,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s6;s2d7;d3s7;s4d5;s5d6;s7;s6;d13s14;;s16;s16;s17;s18;s19;d14;s8s13;s19s20;s9;s11;s12;s15;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.0879,2.4921,0;6.0797,1.4921,0;5.22,2.9993,0;.868,1.5138,0;;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2125,.9942,0;4.344,2.5065,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.2004,5.7226,0;2.2136,5.5609,0;3.8384,4.9524,0;1.8611,4.6195,0;3.4859,4.0111,0;1.2083,3.862,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.4954,3.8398,0;5.2086,-.0058,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.7231,6.585,0;2.2331,7.3107,0;4.7003,4.4453,0;.5554,3.1044,0;3.4806,3.0111,0;6.5226,2.7392,0;6.5114,1.2398,0;5.2241,3.4993,0;.8678,2.0138,0;-.4327,-.2506,0;3.0342,6.1941,0;1.7221,5.6527,0;4.1626,5.3331,0;1.4309,4.8743,0;3.9776,3.9207,0;.8295,4.1884,0;1.587,3.5356,0;5.6407,-.2575,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;4.7273,7.085,0;1.8029,7.5656,0;5.1353,4.6917,0;.0642,3.1977,0;
Duplicates	ChEBI185076_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185076_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185076_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185076_s0.sdf