CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190863_s0 (104745)

Formula C₁₈H₂₀O₉

MW 380.35

InChIKey PBKSUJHKFYIQAV-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 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 1.177

PSA 135.66

MR 93.5378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.33599

PM7_Total_Energy_ev -5136.84817

PM7_Electronic_Energy_ev -41016.04552

PM7_Dipole_Debye 4.06804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 353.02

PM7_COSMO_Volue_cubic_ang 416.93

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.141677223207499

OPENEYE_Name 5,8-dihydroxy-2-[(1~{R},3~{R})-1-hydroxy-3-methoxy-4-oxo-cyclohexyl]-3,7-dimethoxy-chromen-4-one

SMILES c1c(c2c(c(c1OC)O)oc(c(c2=O)OC)C3(CCC(=O)C(C3)OC)O)O

Canonical_SMILES CO[C@@H]1C[C@](O)(CCC1=O)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)O

InChI 1/C18H20O9/c1-24-10-6-9(20)12-14(22)16(26-3)17(27-15(12)13(10)21)18(23)5-4-8(19)11(7-18)25-2/h6,11,20-21,23H,4-5,7H2,1-3H3

InChI_3D 1S/C18H20O9/c1-24-10-6-9(20)12-14(22)16(26-3)17(27-15(12)13(10)21)18(23)5-4-8(19)11(7-18)25-2/h6,11,20-21,23H,4-5,7H2,1-3H3/t11-,18-/m1/s1

AuxInfo 1/0/N:16,18,17,11,12,1,13,10,4,5,14,2,6,7,3,8,9,15,20,22,23,19,24,25,27,26,21/rA:47cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s7;d8;;s10;s11;;s10s13;s9s12s13;;;;d7;d10;s3s9;s4;s6;s15;s5s16;s8s17;s14s18;s1;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.6833,3.7638,0;6.328,2.9993,0;5.9839,2.0549,0;4.3537,2.6489,0;4.6979,3.5933,0;4.995,1.8749,0;-2.3827,1.3736,0;4.3381,-1.5059,0;1.9903,4.0745,0;2.5998,-1.5032,0;6.0256,4.7033,0;2.6052,1.5109,0;.8675,-1.4978,0;.8676,2.5138,0;5.5961,.2314,0;-1.5182,1.8762,0;4.3408,-.5059,0;2.9749,3.8995,0;-.4327,-.2506,0;6.6488,3.3829,0;6.7612,2.7496,0;6.4764,1.9688,0;5.9857,1.5549,0;4.0307,2.2672,0;3.9213,2.8999,0;4.699,4.0933,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;2.0778,4.5668,0;1.9028,3.5822,0;1.498,4.162,0;1.3004,-1.748,0;.4345,2.7636,0;6.0887,.1453,0;

Duplicates ChEBI190863_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190863_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190863_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190863_s0.sdf

Formula	C₁₈H₂₀O₉
MW	380.35
InChIKey	PBKSUJHKFYIQAV-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	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	1.177
PSA	135.66
MR	93.5378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.33599
PM7_Total_Energy_ev	-5136.84817
PM7_Electronic_Energy_ev	-41016.04552
PM7_Dipole_Debye	4.06804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	353.02
PM7_COSMO_Volue_cubic_ang	416.93
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.141677223207499
OPENEYE_Name	5,8-dihydroxy-2-[(1~{R},3~{R})-1-hydroxy-3-methoxy-4-oxo-cyclohexyl]-3,7-dimethoxy-chromen-4-one
SMILES	c1c(c2c(c(c1OC)O)oc(c(c2=O)OC)C3(CCC(=O)C(C3)OC)O)O
Canonical_SMILES	CO[C@@H]1C[C@](O)(CCC1=O)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)O
InChI	1/C18H20O9/c1-24-10-6-9(20)12-14(22)16(26-3)17(27-15(12)13(10)21)18(23)5-4-8(19)11(7-18)25-2/h6,11,20-21,23H,4-5,7H2,1-3H3
InChI_3D	1S/C18H20O9/c1-24-10-6-9(20)12-14(22)16(26-3)17(27-15(12)13(10)21)18(23)5-4-8(19)11(7-18)25-2/h6,11,20-21,23H,4-5,7H2,1-3H3/t11-,18-/m1/s1
AuxInfo	1/0/N:16,18,17,11,12,1,13,10,4,5,14,2,6,7,3,8,9,15,20,22,23,19,24,25,27,26,21/rA:47cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s7;d8;;s10;s11;;s10s13;s9s12s13;;;;d7;d10;s3s9;s4;s6;s15;s5s16;s8s17;s14s18;s1;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.6833,3.7638,0;6.328,2.9993,0;5.9839,2.0549,0;4.3537,2.6489,0;4.6979,3.5933,0;4.995,1.8749,0;-2.3827,1.3736,0;4.3381,-1.5059,0;1.9903,4.0745,0;2.5998,-1.5032,0;6.0256,4.7033,0;2.6052,1.5109,0;.8675,-1.4978,0;.8676,2.5138,0;5.5961,.2314,0;-1.5182,1.8762,0;4.3408,-.5059,0;2.9749,3.8995,0;-.4327,-.2506,0;6.6488,3.3829,0;6.7612,2.7496,0;6.4764,1.9688,0;5.9857,1.5549,0;4.0307,2.2672,0;3.9213,2.8999,0;4.699,4.0933,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;2.0778,4.5668,0;1.9028,3.5822,0;1.498,4.162,0;1.3004,-1.748,0;.4345,2.7636,0;6.0887,.1453,0;
Duplicates	ChEBI190863_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190863_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190863_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190863_s0.sdf