CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181662_s0 (97124)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey KGGUASRIGLRPAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.4759

PSA 79.9

MR 75.5316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.44363

PM7_Total_Energy_ev -3561.49597

PM7_Electronic_Energy_ev -24966.0698

PM7_Dipole_Debye 6.24199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 292.34

PM7_COSMO_Volue_cubic_ang 334.01

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.214278455284553

OPENEYE_Name 8-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-7-methoxy-chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)CC(C(C)(C)O)O)OC

Canonical_SMILES COc1ccc2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2

InChI 1/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3

InChI_3D 1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,1,7,2,8,13,3,4,6,14,9,5,15,18,16,19,20,17/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;s4;s13;s10s11s14;d9;s5s9;s14;s15;s6s12;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.1331,4.5134,0;.8666,5.5138,0;-1.732,1.0005,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;1.8673,3.5142,0;1.8669,4.5142,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3676,2.5136,0;.3673,3.5136,0;2.1174,3.0812,0;2.1168,4.9473,0;

Duplicates ChEBI181662_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181662_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181662_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181662_s0.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	KGGUASRIGLRPAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.4759
PSA	79.9
MR	75.5316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.44363
PM7_Total_Energy_ev	-3561.49597
PM7_Electronic_Energy_ev	-24966.0698
PM7_Dipole_Debye	6.24199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	292.34
PM7_COSMO_Volue_cubic_ang	334.01
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.214278455284553
OPENEYE_Name	8-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-7-methoxy-chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(C(C)(C)O)O)OC
Canonical_SMILES	COc1ccc2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2
InChI	1/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3
InChI_3D	1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,1,7,2,8,13,3,4,6,14,9,5,15,18,16,19,20,17/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;s4;s13;s10s11s14;d9;s5s9;s14;s15;s6s12;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.1331,4.5134,0;.8666,5.5138,0;-1.732,1.0005,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;1.8673,3.5142,0;1.8669,4.5142,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3676,2.5136,0;.3673,3.5136,0;2.1174,3.0812,0;2.1168,4.9473,0;
Duplicates	ChEBI181662_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181662_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181662_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181662_s0.sdf