CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2981 (950)

Formula C₂₁H₁₈O₁₁

MW 446.37

InChIKey IKIIZLYTISPENI-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.05

logP 0.1422

PSA 187.12

MR 106.721

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.15542

PM7_Total_Energy_ev -6069.28395

PM7_Electronic_Energy_ev -48619.66053

PM7_Dipole_Debye 4.87946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 411.3

PM7_COSMO_Volue_cubic_ang 469.73

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.2688916977972435

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/f/h28H

InChI_3D 1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,15,14,9,10,8,12,11,19,18,20,17,16,21,22,27,26,30,29,31,23,28,24,32,25/E:(2,3)(4,5)(28,29)/F:1,2,3,4,5,13,6,7,15,14,9,10,8,12,11,19,18,20,17,16,21,22,27,26,30,29,31,28,23,24,32,25/E:(2,3)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s17;s18;s19;s20;d15;d16;s9s14;s17s21;s11;s12;s16;s18;s19;s20;s10s21;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.1468,2.3351,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;2.5998,-1.5032,0;-2.8094,1.3938,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;-.8653,-.5013,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;1.3004,-1.748,0;-.8646,-1.0013,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;

Duplicates ChEBI2981;ChEBI182307_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2981.sdf

Formula	C₂₁H₁₈O₁₁
MW	446.37
InChIKey	IKIIZLYTISPENI-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.05
logP	0.1422
PSA	187.12
MR	106.721
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.15542
PM7_Total_Energy_ev	-6069.28395
PM7_Electronic_Energy_ev	-48619.66053
PM7_Dipole_Debye	4.87946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	411.3
PM7_COSMO_Volue_cubic_ang	469.73
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.2688916977972435
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/f/h28H
InChI_3D	1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,15,14,9,10,8,12,11,19,18,20,17,16,21,22,27,26,30,29,31,23,28,24,32,25/E:(2,3)(4,5)(28,29)/F:1,2,3,4,5,13,6,7,15,14,9,10,8,12,11,19,18,20,17,16,21,22,27,26,30,29,31,28,23,24,32,25/E:(2,3)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s17;s18;s19;s20;d15;d16;s9s14;s17s21;s11;s12;s16;s18;s19;s20;s10s21;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.1468,2.3351,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;2.5998,-1.5032,0;-2.8094,1.3938,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;-.8653,-.5013,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;1.3004,-1.748,0;-.8646,-1.0013,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;
Duplicates	ChEBI2981;ChEBI182307_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2981.sdf