CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189320 (103569)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey DNKFPTMHUAGHPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.0155

PSA 30.21

MR 59.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.78773

PM7_Total_Energy_ev -2280.21493

PM7_Electronic_Energy_ev -13550.42009

PM7_Dipole_Debye 4.49688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 246.48

PM7_COSMO_Volue_cubic_ang 255.02

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.8358000058349866

OPENEYE_Name 6-[(~{E})-1-methylprop-1-enyl]-3-propyl-pyran-2-one

SMILES c1cc(oc(=O)c1CCC)C(=CC)C

Canonical_SMILES CCCc1ccc(oc1=O)/C(=C/C)/C

InChI 1/C12H16O2/c1-4-6-10-7-8-11(9(3)5-2)14-12(10)13/h5,7-8H,4,6H2,1-3H3

InChI_3D 1S/C12H16O2/c1-4-6-10-7-8-11(9(3)5-2)14-12(10)13/h5,7-8H,4,6H2,1-3H3/b9-5+

AuxInfo 1/0/N:10,8,9,12,6,11,1,2,7,3,4,5,13,14/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s4w6;s6;s7;;s3;s10s11;d5;s4s5;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;-3.467,1.995,0;-1.7379,3.0001,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;-2.5981,.9976,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.2379,3.0016,0;-2.2379,2.9987,0;-1.7394,3.5001,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates ChEBI189320

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189320.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	DNKFPTMHUAGHPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.0155
PSA	30.21
MR	59.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.78773
PM7_Total_Energy_ev	-2280.21493
PM7_Electronic_Energy_ev	-13550.42009
PM7_Dipole_Debye	4.49688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	246.48
PM7_COSMO_Volue_cubic_ang	255.02
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.8358000058349866
OPENEYE_Name	6-[(~{E})-1-methylprop-1-enyl]-3-propyl-pyran-2-one
SMILES	c1cc(oc(=O)c1CCC)C(=CC)C
Canonical_SMILES	CCCc1ccc(oc1=O)/C(=C/C)/C
InChI	1/C12H16O2/c1-4-6-10-7-8-11(9(3)5-2)14-12(10)13/h5,7-8H,4,6H2,1-3H3
InChI_3D	1S/C12H16O2/c1-4-6-10-7-8-11(9(3)5-2)14-12(10)13/h5,7-8H,4,6H2,1-3H3/b9-5+
AuxInfo	1/0/N:10,8,9,12,6,11,1,2,7,3,4,5,13,14/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s4w6;s6;s7;;s3;s10s11;d5;s4s5;s1;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;-3.467,1.995,0;-1.7379,3.0001,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;-2.5981,.9976,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.2379,3.0016,0;-2.2379,2.9987,0;-1.7394,3.5001,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	ChEBI189320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189320.sdf