CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179858_s0 (95784)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey KQOMSODFXPHFOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.71

logP -0.3114

PSA 186.37

MR 105.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.17935

PM7_Total_Energy_ev -6124.40711

PM7_Electronic_Energy_ev -48969.3585

PM7_Dipole_Debye 3.45196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 417.44

PM7_COSMO_Volue_cubic_ang 482.76

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.8706570646653877

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

SMILES c1cc(cc(c1C2CC(=O)c3c(cc(cc3O)O)O2)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2

InChI_3D 1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20-,21+/m0/s1

AuxInfo 1/0/N:2,1,5,3,4,14,21,10,9,7,12,11,13,15,8,19,6,17,16,18,20,31,25,27,26,22,29,28,30,32,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s10;s11;s12;s16;s17;s18;s21;s9s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:3.1756,2.712,0;3.5201,3.6508,0;.868,1.5138,0;5.1507,3.0578,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5044,3.8276,0;0,1.0057,0;.868,-.4978,0;4.8128,2.1111,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.4611,5.533,0;7.1239,6.4745,0;6.8188,4.7665,0;6.1344,6.6512,0;5.8293,4.9432,0;4.6242,7.5355,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.482,5.8865,0;-.8675,1.5031,0;.8675,-1.4978,0;5.4558,1.3453,0;8.5843,4.191,0;8.8486,6.7712,0;6.4756,3.8272,0;3.7613,8.0408,0;4.8448,4.7679,0;2.6831,2.6258,0;3.1986,4.0338,0;.8678,2.0138,0;5.6428,3.1462,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.8949,5.7816,0;7.1255,6.9745,0;7.2518,4.5164,0;6.3073,7.1203,0;5.8292,4.4432,0;4.8769,7.967,0;4.3716,7.104,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2849,.8754,0;9.0768,4.2772,0;9.0215,7.2403,0;6.7966,3.4438,0;3.7644,8.5408,0;

Duplicates ChEBI179858_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179858_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179858_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179858_s0.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	KQOMSODFXPHFOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.71
logP	-0.3114
PSA	186.37
MR	105.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.17935
PM7_Total_Energy_ev	-6124.40711
PM7_Electronic_Energy_ev	-48969.3585
PM7_Dipole_Debye	3.45196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	417.44
PM7_COSMO_Volue_cubic_ang	482.76
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.8706570646653877
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-[2-hydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chroman-4-one
SMILES	c1cc(cc(c1C2CC(=O)c3c(cc(cc3O)O)O2)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2
InChI_3D	1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-1-2-10(11(24)5-9)14-6-13(26)17-12(25)3-8(23)4-15(17)31-14/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20-,21+/m0/s1
AuxInfo	1/0/N:2,1,5,3,4,14,21,10,9,7,12,11,13,15,8,19,6,17,16,18,20,31,25,27,26,22,29,28,30,32,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s10;s11;s12;s16;s17;s18;s21;s9s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:3.1756,2.712,0;3.5201,3.6508,0;.868,1.5138,0;5.1507,3.0578,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5044,3.8276,0;0,1.0057,0;.868,-.4978,0;4.8128,2.1111,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.4611,5.533,0;7.1239,6.4745,0;6.8188,4.7665,0;6.1344,6.6512,0;5.8293,4.9432,0;4.6242,7.5355,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.482,5.8865,0;-.8675,1.5031,0;.8675,-1.4978,0;5.4558,1.3453,0;8.5843,4.191,0;8.8486,6.7712,0;6.4756,3.8272,0;3.7613,8.0408,0;4.8448,4.7679,0;2.6831,2.6258,0;3.1986,4.0338,0;.8678,2.0138,0;5.6428,3.1462,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.8949,5.7816,0;7.1255,6.9745,0;7.2518,4.5164,0;6.3073,7.1203,0;5.8292,4.4432,0;4.8769,7.967,0;4.3716,7.104,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2849,.8754,0;9.0768,4.2772,0;9.0215,7.2403,0;6.7966,3.4438,0;3.7644,8.5408,0;
Duplicates	ChEBI179858_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179858_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179858_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179858_s0.sdf