CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181255_s0 (96876)

Formula C₁₇H₁₈O₆

MW 318.33

InChIKey VLHOVPZUSXEINR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.6309

PSA 82.81

MR 84.269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.3539

PM7_Total_Energy_ev -4102.13588

PM7_Electronic_Energy_ev -31077.48789

PM7_Dipole_Debye 6.42037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 319.38

PM7_COSMO_Volue_cubic_ang 380.33

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 3.4697464110539538

OPENEYE_Name [(1~{S})-1-(7-methoxy-2-oxo-chromen-8-yl)-3-methyl-2-oxo-butyl] acetate

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

Canonical_SMILES COc1ccc2c(c1[C@@H](C(=O)C(C)C)OC(=O)C)oc(=O)cc2

InChI 1/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3

InChI_3D 1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:13,14,12,15,1,7,2,8,17,11,3,6,9,4,10,5,16,20,18,19,22,23,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;s11;;;;s4s10;s10s13s14;d9;d10;d11;s5s9;s6s15;s11s16;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/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;.8673,3.5138,0;2.3673,3.3804,0;3.3673,3.3807,0;-.4986,3.1473,0;.5008,4.8797,0;-1.732,1.0005,0;.8676,2.5138,0;.0011,4.0135,0;4.3446,1.5014,0;1.7331,4.0141,0;1.867,4.2462,0;2.6052,1.5109,0;-.8675,1.5031,0;1.8676,2.5142,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3672,3.8807,0;3.3675,2.8807,0;3.8673,3.3809,0;-.0655,2.8974,0;-.9317,3.3971,0;-.7484,2.7142,0;.0677,5.1295,0;.9339,4.6298,0;.7506,5.3128,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;-.432,4.2633,0;

Duplicates ChEBI181255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181255_s0.sdf

Formula	C₁₇H₁₈O₆
MW	318.33
InChIKey	VLHOVPZUSXEINR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.6309
PSA	82.81
MR	84.269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.3539
PM7_Total_Energy_ev	-4102.13588
PM7_Electronic_Energy_ev	-31077.48789
PM7_Dipole_Debye	6.42037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	319.38
PM7_COSMO_Volue_cubic_ang	380.33
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	3.4697464110539538
OPENEYE_Name	[(1~{S})-1-(7-methoxy-2-oxo-chromen-8-yl)-3-methyl-2-oxo-butyl] acetate
SMILES	c1cc(c(c2c1ccc(=O)o2)C(C(=O)C(C)C)OC(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1[C@@H](C(=O)C(C)C)OC(=O)C)oc(=O)cc2
InChI	1/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3
InChI_3D	1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:13,14,12,15,1,7,2,8,17,11,3,6,9,4,10,5,16,20,18,19,22,23,21/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;s11;;;;s4s10;s10s13s14;d9;d10;d11;s5s9;s6s15;s11s16;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/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;.8673,3.5138,0;2.3673,3.3804,0;3.3673,3.3807,0;-.4986,3.1473,0;.5008,4.8797,0;-1.732,1.0005,0;.8676,2.5138,0;.0011,4.0135,0;4.3446,1.5014,0;1.7331,4.0141,0;1.867,4.2462,0;2.6052,1.5109,0;-.8675,1.5031,0;1.8676,2.5142,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3672,3.8807,0;3.3675,2.8807,0;3.8673,3.3809,0;-.0655,2.8974,0;-.9317,3.3971,0;-.7484,2.7142,0;.0677,5.1295,0;.9339,4.6298,0;.7506,5.3128,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;-.432,4.2633,0;
Duplicates	ChEBI181255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181255_s0.sdf