CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181061 (96767)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey KDHNUTVJWLXEHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.0906

PSA 44.76

MR 73.7415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.00987

PM7_Total_Energy_ev -3265.60569

PM7_Electronic_Energy_ev -22901.72513

PM7_Dipole_Debye 4.27085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 283.03

PM7_COSMO_Volue_cubic_ang 323.52

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.6491132864996945

OPENEYE_Name 1-(5,8-dimethoxy-2,2-dimethyl-chromen-6-yl)ethanone

SMILES c1c(c(c2c(c1OC)OC(C=C2)(C)C)OC)C(=O)C

Canonical_SMILES COc1cc(C(=O)C)c(c2c1OC(C)(C)C=C2)OC

InChI 1/C15H18O4/c1-9(16)11-8-12(17-4)14-10(13(11)18-5)6-7-15(2,3)19-14/h6-8H,1-5H3

InChI_3D 1S/C15H18O4/c1-9(16)11-8-12(17-4)14-10(13(11)18-5)6-7-15(2,3)19-14/h6-8H,1-5H3

AuxInfo 1/0/N:11,12,13,14,15,7,8,1,9,2,3,5,6,4,10,16,18,19,17/E:(2,3)/rA:37nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;s2;d7;s3;s8;s9;s10;s10;;;d9;s4s10;s5s14;s6s15;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0057,0;1.736,-.0012,0;;1.7374,1.0057,0;.868,1.5138,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;3.4774,1.0034,0;-.8639,-1.5013,0;4.0803,2.6462,0;4.4619,.8278,0;1.7335,3.0141,0;1.7329,-2.7483,0;-1.732,-.0025,0;2.6052,1.5109,0;.8676,2.5138,0;.8671,-2.2478,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;

Duplicates ChEBI181061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181061.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	KDHNUTVJWLXEHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.0906
PSA	44.76
MR	73.7415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.00987
PM7_Total_Energy_ev	-3265.60569
PM7_Electronic_Energy_ev	-22901.72513
PM7_Dipole_Debye	4.27085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	283.03
PM7_COSMO_Volue_cubic_ang	323.52
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.6491132864996945
OPENEYE_Name	1-(5,8-dimethoxy-2,2-dimethyl-chromen-6-yl)ethanone
SMILES	c1c(c(c2c(c1OC)OC(C=C2)(C)C)OC)C(=O)C
Canonical_SMILES	COc1cc(C(=O)C)c(c2c1OC(C)(C)C=C2)OC
InChI	1/C15H18O4/c1-9(16)11-8-12(17-4)14-10(13(11)18-5)6-7-15(2,3)19-14/h6-8H,1-5H3
InChI_3D	1S/C15H18O4/c1-9(16)11-8-12(17-4)14-10(13(11)18-5)6-7-15(2,3)19-14/h6-8H,1-5H3
AuxInfo	1/0/N:11,12,13,14,15,7,8,1,9,2,3,5,6,4,10,16,18,19,17/E:(2,3)/rA:37nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;s2;d7;s3;s8;s9;s10;s10;;;d9;s4s10;s5s14;s6s15;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0057,0;1.736,-.0012,0;;1.7374,1.0057,0;.868,1.5138,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;3.4774,1.0034,0;-.8639,-1.5013,0;4.0803,2.6462,0;4.4619,.8278,0;1.7335,3.0141,0;1.7329,-2.7483,0;-1.732,-.0025,0;2.6052,1.5109,0;.8676,2.5138,0;.8671,-2.2478,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;
Duplicates	ChEBI181061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181061.sdf