CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191556_s0 (105346)

Formula C₂₁H₂₀O₁₂

MW 464.38

InChIKey LPEPTRFUOKMJCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.95

logP 0.1943

PSA 210.51

MR 111.018

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.0332

PM7_Total_Energy_ev -6391.88548

PM7_Electronic_Energy_ev -51510.13109

PM7_Dipole_Debye 1.90243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 424.06

PM7_COSMO_Volue_cubic_ang 480.93

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.5309379533678755

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

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

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O

InChI 1/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3

InChI_3D 1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21+/m1/s1

AuxInfo 1/0/N:21,1,2,4,3,19,5,10,11,8,9,7,6,17,12,14,16,15,18,13,20,27,25,26,31,28,22,30,29,32,24,33,23/E:(2,3)(10,11)(23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;s16;s16;s17;s18;s19;d14;s7s13;s19s20;s8;s9;s11;s12;s15;s16;s17;s18;s10s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/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;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;5.2151,4.002,0;6.9431,.9928,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;4.7819,4.2517,0;7.3774,1.2405,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI191556_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191556_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191556_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191556_s0.sdf

Formula	C₂₁H₂₀O₁₂
MW	464.38
InChIKey	LPEPTRFUOKMJCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.95
logP	0.1943
PSA	210.51
MR	111.018
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.0332
PM7_Total_Energy_ev	-6391.88548
PM7_Electronic_Energy_ev	-51510.13109
PM7_Dipole_Debye	1.90243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	424.06
PM7_COSMO_Volue_cubic_ang	480.93
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.5309379533678755
OPENEYE_Name	3,5-dihydroxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
InChI	1/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3
InChI_3D	1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21+/m1/s1
AuxInfo	1/0/N:21,1,2,4,3,19,5,10,11,8,9,7,6,17,12,14,16,15,18,13,20,27,25,26,31,28,22,30,29,32,24,33,23/E:(2,3)(10,11)(23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;s16;s16;s17;s18;s19;d14;s7s13;s19s20;s8;s9;s11;s12;s15;s16;s17;s18;s10s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/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;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;5.2151,4.002,0;6.9431,.9928,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;4.7819,4.2517,0;7.3774,1.2405,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI191556_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191556_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191556_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191556_s0.sdf