CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190785_s0 (104675)

Formula C₂₂H₂₀O₁₄

MW 508.39

InChIKey SNVVVRMUIYNYAH-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.65

logP -0.438

PSA 236.81

MR 117.259

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.73859

PM7_Total_Energy_ev -7104.40692

PM7_Electronic_Energy_ev -58650.63581

PM7_Dipole_Debye 2.7649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 450.17

PM7_COSMO_Volue_cubic_ang 522.53

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.692166140904311

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,6,7-tetrahydroxy-4-oxo-chromen-2-yl)phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)O)O)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES COc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O

InChI 1/C22H20O14/c1-33-9-4-6(19-16(28)14(26)11-10(34-19)5-7(23)12(24)13(11)25)2-3-8(9)35-22-18(30)15(27)17(29)20(36-22)21(31)32/h2-5,15,17-18,20,22-25,27-30H,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C22H20O14/c1-33-9-4-6(19-16(28)14(26)11-10(34-19)5-7(23)12(24)13(11)25)2-3-8(9)35-22-18(30)15(27)17(29)20(36-22)21(31)32/h2-5,15,17-18,20,22-25,27-30H,1H3,(H,31,32)/t15-,17-,18-,20-,22+/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,10,8,9,7,6,12,11,14,19,15,18,20,13,17,16,21,27,29,28,23,33,30,32,34,24,31,36,25,35,26/E:(31,32)/F:22,1,2,3,4,5,10,8,9,7,6,12,11,14,19,15,18,20,13,17,16,21,27,29,28,23,33,30,32,34,31,24,36,25,35,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s17;s18;s19;s20;;d14;d16;s7s13;s17s21;s10;s11;s12;s15;s16;s18;s19;s20;s8s21;s9s22;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s27;s28;s29;s30;s31;s32;s33;s34;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.2236,3.8451,0;8.5732,4.6048,0;8.2237,5.5473,0;7.2374,5.7121,0;6.597,4.9441,0;6.9464,4.0016,0;7.8206,1.4931,0;2.5998,-1.5032,0;8.8909,2.9021,0;2.6052,1.5109,0;7.9363,3.8271,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;10.2066,4.0286,0;8.2099,7.2972,0;5.7175,6.5795,0;5.7335,4.4397,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;9.0042,4.8582,0;8.7155,5.6375,0;7.4051,6.1832,0;6.274,5.3258,0;6.4544,3.9128,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.3394,-1.0059,0;10.5318,3.6488,0;8.6409,7.5506,0;5.715,7.0795,0;5.2992,4.6875,0;

Duplicates ChEBI190785_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190785_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190785_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190785_s0.sdf

Formula	C₂₂H₂₀O₁₄
MW	508.39
InChIKey	SNVVVRMUIYNYAH-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.65
logP	-0.438
PSA	236.81
MR	117.259
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.73859
PM7_Total_Energy_ev	-7104.40692
PM7_Electronic_Energy_ev	-58650.63581
PM7_Dipole_Debye	2.7649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	450.17
PM7_COSMO_Volue_cubic_ang	522.53
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.692166140904311
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,6,7-tetrahydroxy-4-oxo-chromen-2-yl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)O)O)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	COc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O
InChI	1/C22H20O14/c1-33-9-4-6(19-16(28)14(26)11-10(34-19)5-7(23)12(24)13(11)25)2-3-8(9)35-22-18(30)15(27)17(29)20(36-22)21(31)32/h2-5,15,17-18,20,22-25,27-30H,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C22H20O14/c1-33-9-4-6(19-16(28)14(26)11-10(34-19)5-7(23)12(24)13(11)25)2-3-8(9)35-22-18(30)15(27)17(29)20(36-22)21(31)32/h2-5,15,17-18,20,22-25,27-30H,1H3,(H,31,32)/t15-,17-,18-,20-,22+/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,10,8,9,7,6,12,11,14,19,15,18,20,13,17,16,21,27,29,28,23,33,30,32,34,24,31,36,25,35,26/E:(31,32)/F:22,1,2,3,4,5,10,8,9,7,6,12,11,14,19,15,18,20,13,17,16,21,27,29,28,23,33,30,32,34,31,24,36,25,35,26/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;s16;s17;s18;s19;s20;;d14;d16;s7s13;s17s21;s10;s11;s12;s15;s16;s18;s19;s20;s8s21;s9s22;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s27;s28;s29;s30;s31;s32;s33;s34;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.2236,3.8451,0;8.5732,4.6048,0;8.2237,5.5473,0;7.2374,5.7121,0;6.597,4.9441,0;6.9464,4.0016,0;7.8206,1.4931,0;2.5998,-1.5032,0;8.8909,2.9021,0;2.6052,1.5109,0;7.9363,3.8271,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;10.2066,4.0286,0;8.2099,7.2972,0;5.7175,6.5795,0;5.7335,4.4397,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;9.0042,4.8582,0;8.7155,5.6375,0;7.4051,6.1832,0;6.274,5.3258,0;6.4544,3.9128,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;4.3394,-1.0059,0;10.5318,3.6488,0;8.6409,7.5506,0;5.715,7.0795,0;5.2992,4.6875,0;
Duplicates	ChEBI190785_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190785_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190785_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190785_s0.sdf