CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192869_s0 (106375)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey VFPGPPMQCHGMCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 0.2774

PSA 145.91

MR 101.67

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.7083

PM7_Total_Energy_ev -5533.06877

PM7_Electronic_Energy_ev -46704.60648

PM7_Dipole_Debye 2.68884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 377.85

PM7_COSMO_Volue_cubic_ang 460.96

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.9926165155869997

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

SMILES c1ccc(cc1)C2CC(=O)c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-7,13,16,18-23,25-27H,8-9H2

InChI_3D 1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-7,13,16,18-23,25-27H,8-9H2/t13-,16+,18+,19-,20-,21+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,14,21,9,11,13,15,10,12,19,8,17,16,18,20,29,25,22,27,26,28,23,30,24/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;;s16;s16;s17;s18;s19;d13;s10s15;s19s20;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;-.8675,1.5031,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.9247,-4.5173,0;2.1066,-3.534,0;-1.2998,1.2518,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI192869_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192869_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192869_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192869_s0.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	VFPGPPMQCHGMCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	0.2774
PSA	145.91
MR	101.67
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.7083
PM7_Total_Energy_ev	-5533.06877
PM7_Electronic_Energy_ev	-46704.60648
PM7_Dipole_Debye	2.68884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	377.85
PM7_COSMO_Volue_cubic_ang	460.96
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.9926165155869997
OPENEYE_Name	(2~{S})-7-hydroxy-2-phenyl-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-7,13,16,18-23,25-27H,8-9H2
InChI_3D	1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-7,13,16,18-23,25-27H,8-9H2/t13-,16+,18+,19-,20-,21+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,14,21,9,11,13,15,10,12,19,8,17,16,18,20,29,25,22,27,26,28,23,30,24/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;;s16;s16;s17;s18;s19;d13;s10s15;s19s20;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;-.8675,1.5031,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.9247,-4.5173,0;2.1066,-3.534,0;-1.2998,1.2518,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI192869_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192869_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192869_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192869_s0.sdf