CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193241_s0 (106608)

Formula C₁₈H₁₈O₉

MW 378.33

InChIKey GPDJURPZJSYXOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 1.3022

PSA 135.66

MR 93.0638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.43671

PM7_Total_Energy_ev -5109.08224

PM7_Electronic_Energy_ev -40002.02753

PM7_Dipole_Debye 3.35362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 347.58

PM7_COSMO_Volue_cubic_ang 409.65

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.064101823317925

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

SMILES c1c(c2c(c(c1OC)O)oc(c(c2=O)OC)C3(C=C(C(=O)CC3)OC)O)O

Canonical_SMILES COC1=C[C@@](O)(CCC1=O)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)O

InChI 1/C18H18O9/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/h6-7,20-21,23H,4-5H2,1-3H3

InChI_3D 1S/C18H18O9/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/h6-7,20-21,23H,4-5H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:16,17,18,13,14,1,7,12,4,5,9,2,6,8,3,10,11,15,20,22,23,19,24,25,26,27,21/rA:45cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;s2;d7;s8;d10;s9;s12;s13;s7s11s14;;;;d8;d12;s3s11;s4;s6;s15;s5s16;s9s17;s10s18;s1;s7;s13;s13;s14;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;5.3356,1.6697,0;2.6026,-.5032,0;5.6808,2.6083,0;3.4761,-.0036,0;3.4774,1.0034,0;5.045,3.3802,0;4.054,3.2119,0;3.6988,2.2716,0;4.3446,1.5014,0;-2.3827,1.3736,0;7.3046,2.0057,0;4.3381,-1.5059,0;2.5998,-1.5032,0;5.3943,4.3172,0;2.6052,1.5109,0;.8675,-1.4978,0;.8676,2.5138,0;4.6826,.5602,0;-1.5182,1.8762,0;6.6667,2.7758,0;4.3408,-.5059,0;-.4327,-.2506,0;5.6551,1.2852,0;3.5625,3.3037,0;4.0581,3.7119,0;3.3757,1.89,0;3.2678,2.5252,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;7.6897,2.3247,0;6.9196,1.6867,0;7.6236,1.6207,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;.4345,2.7636,0;5.1746,.4713,0;

Duplicates ChEBI193241_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193241_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193241_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193241_s0.sdf

Formula	C₁₈H₁₈O₉
MW	378.33
InChIKey	GPDJURPZJSYXOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	1.3022
PSA	135.66
MR	93.0638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.43671
PM7_Total_Energy_ev	-5109.08224
PM7_Electronic_Energy_ev	-40002.02753
PM7_Dipole_Debye	3.35362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	347.58
PM7_COSMO_Volue_cubic_ang	409.65
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.064101823317925
OPENEYE_Name	5,8-dihydroxy-2-[(1~{S})-1-hydroxy-3-methoxy-4-oxo-cyclohex-2-en-1-yl]-3,7-dimethoxy-chromen-4-one
SMILES	c1c(c2c(c(c1OC)O)oc(c(c2=O)OC)C3(C=C(C(=O)CC3)OC)O)O
Canonical_SMILES	COC1=C[C@@](O)(CCC1=O)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)O
InChI	1/C18H18O9/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/h6-7,20-21,23H,4-5H2,1-3H3
InChI_3D	1S/C18H18O9/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/h6-7,20-21,23H,4-5H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:16,17,18,13,14,1,7,12,4,5,9,2,6,8,3,10,11,15,20,22,23,19,24,25,26,27,21/rA:45cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;s2;d7;s8;d10;s9;s12;s13;s7s11s14;;;;d8;d12;s3s11;s4;s6;s15;s5s16;s9s17;s10s18;s1;s7;s13;s13;s14;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;5.3356,1.6697,0;2.6026,-.5032,0;5.6808,2.6083,0;3.4761,-.0036,0;3.4774,1.0034,0;5.045,3.3802,0;4.054,3.2119,0;3.6988,2.2716,0;4.3446,1.5014,0;-2.3827,1.3736,0;7.3046,2.0057,0;4.3381,-1.5059,0;2.5998,-1.5032,0;5.3943,4.3172,0;2.6052,1.5109,0;.8675,-1.4978,0;.8676,2.5138,0;4.6826,.5602,0;-1.5182,1.8762,0;6.6667,2.7758,0;4.3408,-.5059,0;-.4327,-.2506,0;5.6551,1.2852,0;3.5625,3.3037,0;4.0581,3.7119,0;3.3757,1.89,0;3.2678,2.5252,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;7.6897,2.3247,0;6.9196,1.6867,0;7.6236,1.6207,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;.4345,2.7636,0;5.1746,.4713,0;
Duplicates	ChEBI193241_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193241_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193241_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193241_s0.sdf