CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181620 (97100)

Formula C₂₁H₁₈O₁₁

MW 446.37

InChIKey JBFOLLJCGUCDQP-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 -0.4

logP 0.1422

PSA 187.12

MR 106.721

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.90023

PM7_Total_Energy_ev -6069.83203

PM7_Electronic_Energy_ev -47084.63989

PM7_Dipole_Debye 5.63709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 413.54

PM7_COSMO_Volue_cubic_ang 469.28

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 3.2606326482400187

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,19,18,20,17,16,21,26,27,22,30,29,31,23,28,32,24,25/E:(1,2)(3,4)(28,29)/F:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,19,18,20,17,16,21,26,27,22,30,29,31,28,23,32,24,25/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;s16;s17;s18;s19;s20;d15;d16;s9s14;s17s21;s10;s12;s16;s18;s19;s20;s11s21;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;6.9563,3.5005,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI181620;ChEBI182306_s0;ChEBI188004_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181620.sdf

Formula	C₂₁H₁₈O₁₁
MW	446.37
InChIKey	JBFOLLJCGUCDQP-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	-0.4
logP	0.1422
PSA	187.12
MR	106.721
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.90023
PM7_Total_Energy_ev	-6069.83203
PM7_Electronic_Energy_ev	-47084.63989
PM7_Dipole_Debye	5.63709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	413.54
PM7_COSMO_Volue_cubic_ang	469.28
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	3.2606326482400187
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/f/h28H
InChI_3D	1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,19,18,20,17,16,21,26,27,22,30,29,31,23,28,32,24,25/E:(1,2)(3,4)(28,29)/F:1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,19,18,20,17,16,21,26,27,22,30,29,31,28,23,32,24,25/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;s16;s17;s18;s19;s20;d15;d16;s9s14;s17s21;s10;s12;s16;s18;s19;s20;s11s21;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;6.9563,3.5005,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI181620;ChEBI182306_s0;ChEBI188004_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181620.sdf