CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184481_s0 (99193)

Formula C₂₂H₂₂O₁₃

MW 494.41

InChIKey MIXPHKVHUNRPCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.04

logP -0.5303

PSA 219.74

MR 116.649

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.27304

PM7_Total_Energy_ev -6836.32233

PM7_Electronic_Energy_ev -57522.06848

PM7_Dipole_Debye 4.18653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 446.6

PM7_COSMO_Volue_cubic_ang 516.8

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.2061389613778704

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

SMILES c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2cc(O)c(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C22H22O13/c1-32-12-3-7(2-10(25)15(12)26)21-19(30)17(28)14-9(24)4-8(5-11(14)34-21)33-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3

InChI_3D 1S/C22H22O13/c1-32-12-3-7(2-10(25)15(12)26)21-19(30)17(28)14-9(24)4-8(5-11(14)34-21)33-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16+,18+,20+,22-/m1/s1

AuxInfo 1/0/N:21,1,2,4,3,22,5,10,11,8,7,9,19,6,12,17,14,16,15,18,13,20,33,27,26,28,31,23,30,29,32,35,34,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;s16;s16;s17;s18;;s19;d14;s7s13;s19s20;s8;s11;s12;s15;s16;s17;s18;s22;s10s20;s9s21;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8117,1.4882,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.2151,4.002,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9431,.9928,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.7819,4.2517,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI184481_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184481_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184481_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184481_s0.sdf

Formula	C₂₂H₂₂O₁₃
MW	494.41
InChIKey	MIXPHKVHUNRPCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.04
logP	-0.5303
PSA	219.74
MR	116.649
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.27304
PM7_Total_Energy_ev	-6836.32233
PM7_Electronic_Energy_ev	-57522.06848
PM7_Dipole_Debye	4.18653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	446.6
PM7_COSMO_Volue_cubic_ang	516.8
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.2061389613778704
OPENEYE_Name	2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5-dihydroxy-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2cc(O)c(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C22H22O13/c1-32-12-3-7(2-10(25)15(12)26)21-19(30)17(28)14-9(24)4-8(5-11(14)34-21)33-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3
InChI_3D	1S/C22H22O13/c1-32-12-3-7(2-10(25)15(12)26)21-19(30)17(28)14-9(24)4-8(5-11(14)34-21)33-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16+,18+,20+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,4,3,22,5,10,11,8,7,9,19,6,12,17,14,16,15,18,13,20,33,27,26,28,31,23,30,29,32,35,34,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;s16;s16;s17;s18;;s19;d14;s7s13;s19s20;s8;s11;s12;s15;s16;s17;s18;s22;s10s20;s9s21;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8117,1.4882,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.2151,4.002,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9431,.9928,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.7819,4.2517,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI184481_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184481_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184481_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184481_s0.sdf