CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185004_s0 (99687)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey HFODKTZIQVSGJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.13

logP 0.0671

PSA 188.51

MR 119.095

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.08358

PM7_Total_Energy_ev -6690.53514

PM7_Electronic_Energy_ev -56552.18524

PM7_Dipole_Debye 1.40678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 455.66

PM7_COSMO_Volue_cubic_ang 524.78

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.085785601888277

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

SMILES c1cc(c(cc1c2coc3cc(c(c(c3c2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3

InChI_3D 1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,13,5,14,9,8,7,10,19,6,15,17,11,16,18,12,20,32,27,24,30,28,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s14;;s16;s16;s17;s18;;;s19;d15;s7s13;s19s20;s9;s11;s16;s17;s18;s23;s10s20;s8s21;s12s22;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:5.2089,-.0095,0;6.0758,-.508,0;4.3396,-1.5111,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8066,-1.5102,0;-.8639,-1.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;5.2052,-3.0199,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9414,-2.0117,0;-.8653,-.5013,0;5.2095,.4905,0;6.5087,-.2579,0;3.9055,-1.7593,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5559,-1.0777,0;8.0573,-1.9428,0;8.2392,-1.2595,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-4.0132,2.0862,0;-3.2503,1.4397,0;5.6379,-3.2704,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI185004_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185004_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185004_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185004_s0.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	HFODKTZIQVSGJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.13
logP	0.0671
PSA	188.51
MR	119.095
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.08358
PM7_Total_Energy_ev	-6690.53514
PM7_Electronic_Energy_ev	-56552.18524
PM7_Dipole_Debye	1.40678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	455.66
PM7_COSMO_Volue_cubic_ang	524.78
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.085785601888277
OPENEYE_Name	5-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-methoxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(c(c(c3c2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3
InChI_3D	1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,13,5,14,9,8,7,10,19,6,15,17,11,16,18,12,20,32,27,24,30,28,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s14;;s16;s16;s17;s18;;;s19;d15;s7s13;s19s20;s9;s11;s16;s17;s18;s23;s10s20;s8s21;s12s22;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:5.2089,-.0095,0;6.0758,-.508,0;4.3396,-1.5111,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8066,-1.5102,0;-.8639,-1.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;5.2052,-3.0199,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9414,-2.0117,0;-.8653,-.5013,0;5.2095,.4905,0;6.5087,-.2579,0;3.9055,-1.7593,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5559,-1.0777,0;8.0573,-1.9428,0;8.2392,-1.2595,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-4.0132,2.0862,0;-3.2503,1.4397,0;5.6379,-3.2704,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI185004_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185004_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185004_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185004_s0.sdf