CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184795_s0 (99489)

Formula C₂₃H₂₂O₁₂

MW 490.42

InChIKey FAKLXTCIXLJJOQ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.65

logP 0.4538

PSA 185.35

MR 117.682

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.0139

PM7_Total_Energy_ev -6663.80172

PM7_Electronic_Energy_ev -54054.5297

PM7_Dipole_Debye 4.63625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 455.44

PM7_COSMO_Volue_cubic_ang 522.13

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.345341385260044

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C23H22O12/c1-31-14-8-13-15(16(25)20(14)32-2)11(24)7-12(34-13)9-3-5-10(6-4-9)33-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H22O12/c1-31-14-8-13-15(16(25)20(14)32-2)11(24)7-12(34-13)9-3-5-10(6-4-9)33-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19-,21-,23+/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,13,5,6,9,15,14,8,10,7,11,19,18,20,12,17,16,21,24,28,31,30,32,25,29,34,35,33,26,27/E:(3,4)(5,6)(29,30)/F:22,23,1,2,3,4,13,5,6,9,15,14,8,10,7,11,19,18,20,12,17,16,21,24,28,31,30,32,29,25,34,35,33,26,27/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;s16;s17;s18;s19;s20;;;d15;d16;s8s14;s17s21;s11;s16;s18;s19;s20;s9s21;s10s22;s12s23;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s28;s29;s30;s31;s32;/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;9.2339,3.834,0;8.5869,4.5965,0;8.2416,5.5405,0;7.256,5.7097,0;6.6122,4.9445,0;6.9575,4.0005,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;8.8971,2.8924,0;2.6052,1.5109,0;7.9466,3.8217,0;.8675,-1.4978,0;10.2178,4.0131,0;8.2354,7.2905,0;5.7399,6.5838,0;5.7465,4.444,0;6.9552,3.0005,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;9.019,4.848,0;8.7338,5.6286,0;7.4258,6.18,0;6.2909,5.3276,0;6.4651,3.9138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;10.5413,3.6319,0;8.6676,7.542,0;5.7396,7.0838,0;5.3133,4.6937,0;

Duplicates ChEBI184795_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184795_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184795_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184795_s0.sdf

Formula	C₂₃H₂₂O₁₂
MW	490.42
InChIKey	FAKLXTCIXLJJOQ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.65
logP	0.4538
PSA	185.35
MR	117.682
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.0139
PM7_Total_Energy_ev	-6663.80172
PM7_Electronic_Energy_ev	-54054.5297
PM7_Dipole_Debye	4.63625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	455.44
PM7_COSMO_Volue_cubic_ang	522.13
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.345341385260044
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxo-chromen-2-yl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C23H22O12/c1-31-14-8-13-15(16(25)20(14)32-2)11(24)7-12(34-13)9-3-5-10(6-4-9)33-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H22O12/c1-31-14-8-13-15(16(25)20(14)32-2)11(24)7-12(34-13)9-3-5-10(6-4-9)33-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19-,21-,23+/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,13,5,6,9,15,14,8,10,7,11,19,18,20,12,17,16,21,24,28,31,30,32,25,29,34,35,33,26,27/E:(3,4)(5,6)(29,30)/F:22,23,1,2,3,4,13,5,6,9,15,14,8,10,7,11,19,18,20,12,17,16,21,24,28,31,30,32,29,25,34,35,33,26,27/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;s16;s17;s18;s19;s20;;;d15;d16;s8s14;s17s21;s11;s16;s18;s19;s20;s9s21;s10s22;s12s23;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s28;s29;s30;s31;s32;/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;9.2339,3.834,0;8.5869,4.5965,0;8.2416,5.5405,0;7.256,5.7097,0;6.6122,4.9445,0;6.9575,4.0005,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;8.8971,2.8924,0;2.6052,1.5109,0;7.9466,3.8217,0;.8675,-1.4978,0;10.2178,4.0131,0;8.2354,7.2905,0;5.7399,6.5838,0;5.7465,4.444,0;6.9552,3.0005,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;9.019,4.848,0;8.7338,5.6286,0;7.4258,6.18,0;6.2909,5.3276,0;6.4651,3.9138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;1.3004,-1.748,0;10.5413,3.6319,0;8.6676,7.542,0;5.7396,7.0838,0;5.3133,4.6937,0;
Duplicates	ChEBI184795_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184795_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184795_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184795_s0.sdf