CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179916 (95832)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey ZPIKVDODKLJKIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

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 2.41

logP 2.7486

PSA 26.3

MR 55.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.86779

PM7_Total_Energy_ev -2280.27448

PM7_Electronic_Energy_ev -13811.3712

PM7_Dipole_Debye 5.91305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 237.88

PM7_COSMO_Volue_cubic_ang 246.89

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.8216700936714645

OPENEYE_Name (3~{S})-3-butyl-4,5-dihydro-3~{H}-isobenzofuran-1-one

SMILES C1=CCCC2=C1C(=O)OC2CCCC

Canonical_SMILES CCCC[C@@H]1OC(=O)C2=C1CCC=C2

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

InChI_3D 1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:9,11,12,6,2,7,1,10,4,3,8,5,13,14/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s2;s4s6;s4;;s8;s9;s10s11;d5;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.868,-.4979,0;;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.7622,5.6563,0;1.9822,2.9156,0;1.1688,4.7427,0;1.5755,3.8291,0;3.0028,-1.2637,0;3.2858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,1.5668,0;1.219,5.8596,0;.3054,5.453,0;.5589,6.1131,0;1.5254,2.7122,0;2.4389,3.1189,0;.7121,4.5394,0;1.6256,4.9461,0;1.1187,3.6258,0;2.0323,4.0325,0;

Duplicates ChEBI179916

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179916.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	ZPIKVDODKLJKIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
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	2.41
logP	2.7486
PSA	26.3
MR	55.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.86779
PM7_Total_Energy_ev	-2280.27448
PM7_Electronic_Energy_ev	-13811.3712
PM7_Dipole_Debye	5.91305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	237.88
PM7_COSMO_Volue_cubic_ang	246.89
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.8216700936714645
OPENEYE_Name	(3~{S})-3-butyl-4,5-dihydro-3~{H}-isobenzofuran-1-one
SMILES	C1=CCCC2=C1C(=O)OC2CCCC
Canonical_SMILES	CCCC[C@@H]1OC(=O)C2=C1CCC=C2
InChI	1/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
InChI_3D	1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:9,11,12,6,2,7,1,10,4,3,8,5,13,14/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s2;s4s6;s4;;s8;s9;s10s11;d5;s5s8;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.868,-.4979,0;;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.7622,5.6563,0;1.9822,2.9156,0;1.1688,4.7427,0;1.5755,3.8291,0;3.0028,-1.2637,0;3.2858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,1.5668,0;1.219,5.8596,0;.3054,5.453,0;.5589,6.1131,0;1.5254,2.7122,0;2.4389,3.1189,0;.7121,4.5394,0;1.6256,4.9461,0;1.1187,3.6258,0;2.0323,4.0325,0;
Duplicates	ChEBI179916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179916.sdf