CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183791 (98577)

Formula C₁₇H₂₀O₁₀

MW 384.34

InChIKey MLOMRDQPPYHSAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -1.0111

PSA 148.05

MR 89.6132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.00457

PM7_Total_Energy_ev -5308.88575

PM7_Electronic_Energy_ev -42446.05654

PM7_Dipole_Debye 7.86757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 346.04

PM7_COSMO_Volue_cubic_ang 420.67

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.546

PM7_Electronigativity_ev 5.546

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.8265882060213983

OPENEYE_Name 6,7-dimethoxy-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one

SMILES c1c2c(c(c(c1OC)OC)OC3C(C(C(C(O3)CO)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3

InChI_3D 1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

AuxInfo 1/0/N:15,16,7,8,1,17,2,4,13,9,11,10,12,3,6,5,14,24,18,22,21,23,26,27,20,19,25/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;;s10;s10;s11;s12;;;s13;d9;s3s9;s13s14;s10;s11;s12;s17;s5s14;s4s15;s6s16;s1;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.0163,5.0415,0;4.3446,1.5014,0;2.6052,1.5109,0;.6488,3.7824,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9254,5.5331,0;2.1071,4.5498,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1667,5.6944,0;

Duplicates ChEBI183791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183791.sdf

Formula	C₁₇H₂₀O₁₀
MW	384.34
InChIKey	MLOMRDQPPYHSAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-1.0111
PSA	148.05
MR	89.6132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.00457
PM7_Total_Energy_ev	-5308.88575
PM7_Electronic_Energy_ev	-42446.05654
PM7_Dipole_Debye	7.86757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	346.04
PM7_COSMO_Volue_cubic_ang	420.67
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.546
PM7_Electronigativity_ev	5.546
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.8265882060213983
OPENEYE_Name	6,7-dimethoxy-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1c2c(c(c(c1OC)OC)OC3C(C(C(C(O3)CO)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3
InChI_3D	1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1
AuxInfo	1/0/N:15,16,7,8,1,17,2,4,13,9,11,10,12,3,6,5,14,24,18,22,21,23,26,27,20,19,25/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;;s10;s10;s11;s12;;;s13;d9;s3s9;s13s14;s10;s11;s12;s17;s5s14;s4s15;s6s16;s1;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.0163,5.0415,0;4.3446,1.5014,0;2.6052,1.5109,0;.6488,3.7824,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9254,5.5331,0;2.1071,4.5498,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1667,5.6944,0;
Duplicates	ChEBI183791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183791.sdf