CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180235_s0 (96126)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey GYSLAGLXKCQGLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 5

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 2.92

logP 2.5199

PSA 26.3

MR 49.355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.73232

PM7_Total_Energy_ev -2062.75782

PM7_Electronic_Energy_ev -11990.43249

PM7_Dipole_Debye 4.81896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.208

PM7_LUMO_Energy_ev 1.157

PM7_COSMO_Area_square_ang 225.53

PM7_COSMO_Volue_cubic_ang 231.86

PM7_Electron_Affinity_ev -1.157

PM7_Ionization_Energy_ev 10.208

PM7_Energy_Gap_ev 11.365

PM7_Global_Hardness_ev 5.6825

PM7_Global_Softness_ev 0.1759788825340959

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.420625

PM7_Electrophilicity_ev 1.8020369775626925

OPENEYE_Name (3~{S})-3-pentyltetrahydropyran-2-one

SMILES C1(=O)C(CCCO1)CCCCC

Canonical_SMILES CCCCC[C@H]1CCCOC1=O

InChI 1/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3

InChI_3D 1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:6,8,10,9,2,7,3,4,5,1,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;s5;s6;s7;s8s9;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.4238,-3.629,0;-1.4629,-1.1481,0;-2.4835,-3.9692,0;-1.8031,-2.0885,0;-2.1433,-3.0288,0;-1.735,2.0001,0;0,2.0104,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-3.5939,-4.0991,0;-3.2537,-3.1588,0;-3.894,-3.4589,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.0133,-4.1393,0;-2.6536,-4.4394,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-2.6134,-2.8587,0;-1.6731,-3.1989,0;

Duplicates ChEBI180235_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180235_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180235_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180235_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	GYSLAGLXKCQGLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	5
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	2.92
logP	2.5199
PSA	26.3
MR	49.355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.73232
PM7_Total_Energy_ev	-2062.75782
PM7_Electronic_Energy_ev	-11990.43249
PM7_Dipole_Debye	4.81896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.208
PM7_LUMO_Energy_ev	1.157
PM7_COSMO_Area_square_ang	225.53
PM7_COSMO_Volue_cubic_ang	231.86
PM7_Electron_Affinity_ev	-1.157
PM7_Ionization_Energy_ev	10.208
PM7_Energy_Gap_ev	11.365
PM7_Global_Hardness_ev	5.6825
PM7_Global_Softness_ev	0.1759788825340959
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.420625
PM7_Electrophilicity_ev	1.8020369775626925
OPENEYE_Name	(3~{S})-3-pentyltetrahydropyran-2-one
SMILES	C1(=O)C(CCCO1)CCCCC
Canonical_SMILES	CCCCC[C@H]1CCCOC1=O
InChI	1/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3
InChI_3D	1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:6,8,10,9,2,7,3,4,5,1,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;s5;s6;s7;s8s9;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.4238,-3.629,0;-1.4629,-1.1481,0;-2.4835,-3.9692,0;-1.8031,-2.0885,0;-2.1433,-3.0288,0;-1.735,2.0001,0;0,2.0104,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-3.5939,-4.0991,0;-3.2537,-3.1588,0;-3.894,-3.4589,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.0133,-4.1393,0;-2.6536,-4.4394,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-2.6134,-2.8587,0;-1.6731,-3.1989,0;
Duplicates	ChEBI180235_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180235_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180235_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180235_s0.sdf