CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180296_s0 (96171)

Formula C₈H₁₄O₂

MW 142.2

InChIKey LANLMKRVDNOZFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

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 1.94

logP 1.7397

PSA 26.3

MR 39.741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.68297

PM7_Total_Energy_ev -1762.83686

PM7_Electronic_Energy_ev -9343.38027

PM7_Dipole_Debye 4.85873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.208

PM7_LUMO_Energy_ev 1.156

PM7_COSMO_Area_square_ang 185.9

PM7_COSMO_Volue_cubic_ang 188.38

PM7_Electron_Affinity_ev -1.156

PM7_Ionization_Energy_ev 10.208

PM7_Energy_Gap_ev 11.364

PM7_Global_Hardness_ev 5.682

PM7_Global_Softness_ev 0.17599436818021824

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.4205

PM7_Electrophilicity_ev 1.80259380499824

OPENEYE_Name (3~{R})-3-propyltetrahydropyran-2-one

SMILES C1(=O)C(CCCO1)CCC

Canonical_SMILES CCC[C@@H]1CCCOC1=O

InChI 1/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3

InChI_3D 1S/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:6,8,2,7,3,4,5,1,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;s5;s6s7;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;/rC:-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.8224,1.0156,0;-1.8525,.6702,0;-2.8375,.8429,0;-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;-1.0376,.0273,0;-3.7361,1.5081,0;-3.9088,.5231,0;-4.3149,1.1019,0;-1.9388,.1777,0;-1.7661,1.1627,0;-2.9238,.3504,0;-2.7511,1.3354,0;

Duplicates ChEBI180296_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180296_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180296_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180296_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	LANLMKRVDNOZFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
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	1.94
logP	1.7397
PSA	26.3
MR	39.741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.68297
PM7_Total_Energy_ev	-1762.83686
PM7_Electronic_Energy_ev	-9343.38027
PM7_Dipole_Debye	4.85873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.208
PM7_LUMO_Energy_ev	1.156
PM7_COSMO_Area_square_ang	185.9
PM7_COSMO_Volue_cubic_ang	188.38
PM7_Electron_Affinity_ev	-1.156
PM7_Ionization_Energy_ev	10.208
PM7_Energy_Gap_ev	11.364
PM7_Global_Hardness_ev	5.682
PM7_Global_Softness_ev	0.17599436818021824
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.4205
PM7_Electrophilicity_ev	1.80259380499824
OPENEYE_Name	(3~{R})-3-propyltetrahydropyran-2-one
SMILES	C1(=O)C(CCCO1)CCC
Canonical_SMILES	CCC[C@@H]1CCCOC1=O
InChI	1/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3
InChI_3D	1S/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:6,8,2,7,3,4,5,1,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;;s5;s6s7;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;/rC:-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.8224,1.0156,0;-1.8525,.6702,0;-2.8375,.8429,0;-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;-1.0376,.0273,0;-3.7361,1.5081,0;-3.9088,.5231,0;-4.3149,1.1019,0;-1.9388,.1777,0;-1.7661,1.1627,0;-2.9238,.3504,0;-2.7511,1.3354,0;
Duplicates	ChEBI180296_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180296_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180296_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180296_s0.sdf