CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188375_s0 (102702)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey CGKVKUZCZMAZLG-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.6

logP -0.83

PSA 176.12

MR 108.013

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.25885

PM7_Total_Energy_ev -6150.1653

PM7_Electronic_Energy_ev -55360.08115

PM7_Dipole_Debye 8.59813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 395.48

PM7_COSMO_Volue_cubic_ang 507.88

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 3.4028836336336337

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{S})-2-(hydroxymethyl)-1-[(7-methoxy-2-oxo-chromen-8-yl)methyl]allyloxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c2c1ccc(=O)o2)CC(C(=C)CO)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC

Canonical_SMILES OCC(=C)[C@H](Cc1c(OC)ccc2c1oc(=O)cc2)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O11/c1-9(8-22)13(30-21-17(26)15(24)16(25)19(32-21)20(27)28)7-11-12(29-2)5-3-10-4-6-14(23)31-18(10)11/h3-6,13,15-17,19,21-22,24-26H,1,7-8H2,2H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H24O11/c1-9(8-22)13(30-21-17(26)15(24)16(25)19(32-21)20(27)28)7-11-12(29-2)5-3-10-4-6-14(23)31-18(10)11/h3-6,13,15-17,19,21-22,24-26H,1,7-8H2,2H3,(H,27,28)/t13-,15+,16-,17-,19-,21-/m0/s1

AuxInfo 1/1/N:10,18,1,7,2,8,19,20,11,3,4,6,21,9,15,14,16,5,13,12,17,30,22,28,27,29,23,26,31,32,24,25/E:(27,28)/F:10,18,1,7,2,8,19,20,11,3,4,6,21,9,15,14,16,5,13,12,17,30,22,28,27,29,26,23,31,32,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;s12;s13;s14;s15;s16;;s4;s11;s11s19;d9;d12;s5s9;s13s17;s12;s14;s15;s16;s20;s6s18;s17s21;s1;s2;s7;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.3673,3.3983,0;1.867,4.2642,0;-1.4107,6.8519,0;-.7622,7.613,0;-.415,8.5564,0;.571,8.7236,0;1.2132,7.9571,0;.8661,7.0138,0;-1.732,1.0005,0;.8674,3.2638,0;2.3667,5.1304,0;.867,4.2638,0;4.3446,1.5014,0;-1.0757,5.9096,0;2.6052,1.5109,0;-.1234,6.837,0;-2.3942,7.0329,0;-.4053,10.3064,0;2.0888,9.5947,0;2.7265,7.0782,0;2.8664,5.9966,0;-.8675,1.5031,0;.8667,5.2638,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1175,2.9652,0;2.8673,3.3985,0;-1.1938,7.8654,0;-.907,8.6454,0;.4021,9.1943,0;1.5353,8.3396,0;1.3583,6.9262,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3674,3.2636,0;1.3674,3.264,0;2.7998,4.8805,0;1.9336,5.3802,0;.367,4.2636,0;-2.7184,6.6523,0;-.837,10.5587,0;2.0901,10.0947,0;3.1602,7.327,0;3.3664,5.9967,0;

Duplicates ChEBI188375_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188375_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188375_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188375_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	CGKVKUZCZMAZLG-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.6
logP	-0.83
PSA	176.12
MR	108.013
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.25885
PM7_Total_Energy_ev	-6150.1653
PM7_Electronic_Energy_ev	-55360.08115
PM7_Dipole_Debye	8.59813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	395.48
PM7_COSMO_Volue_cubic_ang	507.88
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	3.4028836336336337
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{S})-2-(hydroxymethyl)-1-[(7-methoxy-2-oxo-chromen-8-yl)methyl]allyloxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(C(=C)CO)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC
Canonical_SMILES	OCC(=C)[C@H](Cc1c(OC)ccc2c1oc(=O)cc2)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O11/c1-9(8-22)13(30-21-17(26)15(24)16(25)19(32-21)20(27)28)7-11-12(29-2)5-3-10-4-6-14(23)31-18(10)11/h3-6,13,15-17,19,21-22,24-26H,1,7-8H2,2H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H24O11/c1-9(8-22)13(30-21-17(26)15(24)16(25)19(32-21)20(27)28)7-11-12(29-2)5-3-10-4-6-14(23)31-18(10)11/h3-6,13,15-17,19,21-22,24-26H,1,7-8H2,2H3,(H,27,28)/t13-,15+,16-,17-,19-,21-/m0/s1
AuxInfo	1/1/N:10,18,1,7,2,8,19,20,11,3,4,6,21,9,15,14,16,5,13,12,17,30,22,28,27,29,23,26,31,32,24,25/E:(27,28)/F:10,18,1,7,2,8,19,20,11,3,4,6,21,9,15,14,16,5,13,12,17,30,22,28,27,29,26,23,31,32,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;;s12;s13;s14;s15;s16;;s4;s11;s11s19;d9;d12;s5s9;s13s17;s12;s14;s15;s16;s20;s6s18;s17s21;s1;s2;s7;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.3673,3.3983,0;1.867,4.2642,0;-1.4107,6.8519,0;-.7622,7.613,0;-.415,8.5564,0;.571,8.7236,0;1.2132,7.9571,0;.8661,7.0138,0;-1.732,1.0005,0;.8674,3.2638,0;2.3667,5.1304,0;.867,4.2638,0;4.3446,1.5014,0;-1.0757,5.9096,0;2.6052,1.5109,0;-.1234,6.837,0;-2.3942,7.0329,0;-.4053,10.3064,0;2.0888,9.5947,0;2.7265,7.0782,0;2.8664,5.9966,0;-.8675,1.5031,0;.8667,5.2638,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1175,2.9652,0;2.8673,3.3985,0;-1.1938,7.8654,0;-.907,8.6454,0;.4021,9.1943,0;1.5353,8.3396,0;1.3583,6.9262,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3674,3.2636,0;1.3674,3.264,0;2.7998,4.8805,0;1.9336,5.3802,0;.367,4.2636,0;-2.7184,6.6523,0;-.837,10.5587,0;2.0901,10.0947,0;3.1602,7.327,0;3.3664,5.9967,0;
Duplicates	ChEBI188375_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188375_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188375_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188375_s0.sdf