CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35067_s0 (11466)

Formula C₇H₁₂O₂

MW 128.17

InChIKey CHDAMWZEYINXCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

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 1.34

logP 1.3496

PSA 26.3

MR 34.674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.84798

PM7_Total_Energy_ev -1612.97333

PM7_Electronic_Energy_ev -8060.79752

PM7_Dipole_Debye 5.08779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.566

PM7_LUMO_Energy_ev 1.02

PM7_COSMO_Area_square_ang 164.77

PM7_COSMO_Volue_cubic_ang 168.97

PM7_Electron_Affinity_ev -1.02

PM7_Ionization_Energy_ev 10.566

PM7_Energy_Gap_ev 11.586

PM7_Global_Hardness_ev 5.793

PM7_Global_Softness_ev 0.17262213015708613

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.44825

PM7_Electrophilicity_ev 1.9662980321077161

OPENEYE_Name (4~{S})-4-ethyl-4-methyl-tetrahydrofuran-2-one

SMILES C1(=O)CC(CO1)(C)CC

Canonical_SMILES CC[C@]1(C)COC(=O)C1

InChI 1/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3

InChI_3D 1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:6,5,7,2,3,1,4,8,9/rA:21cCCCCCCCOOHHHHHHHHHHHH/rB:s1;;s2s3;s4;;s4s6;d1;s1s3;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.7118,-2.7347,0;.8172,-1.7403,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;1.2091,-2.7874,0;.2146,-2.682,0;.6592,-3.2319,0;1.3144,-1.7929,0;.32,-1.6876,0;

Duplicates ChEBI35067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35067_s0.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	CHDAMWZEYINXCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
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	1.34
logP	1.3496
PSA	26.3
MR	34.674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.84798
PM7_Total_Energy_ev	-1612.97333
PM7_Electronic_Energy_ev	-8060.79752
PM7_Dipole_Debye	5.08779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.566
PM7_LUMO_Energy_ev	1.02
PM7_COSMO_Area_square_ang	164.77
PM7_COSMO_Volue_cubic_ang	168.97
PM7_Electron_Affinity_ev	-1.02
PM7_Ionization_Energy_ev	10.566
PM7_Energy_Gap_ev	11.586
PM7_Global_Hardness_ev	5.793
PM7_Global_Softness_ev	0.17262213015708613
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.44825
PM7_Electrophilicity_ev	1.9662980321077161
OPENEYE_Name	(4~{S})-4-ethyl-4-methyl-tetrahydrofuran-2-one
SMILES	C1(=O)CC(CO1)(C)CC
Canonical_SMILES	CC[C@]1(C)COC(=O)C1
InChI	1/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3
InChI_3D	1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:6,5,7,2,3,1,4,8,9/rA:21cCCCCCCCOOHHHHHHHHHHHH/rB:s1;;s2s3;s4;;s4s6;d1;s1s3;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.7118,-2.7347,0;.8172,-1.7403,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;1.2091,-2.7874,0;.2146,-2.682,0;.6592,-3.2319,0;1.3144,-1.7929,0;.32,-1.6876,0;
Duplicates	ChEBI35067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35067_s0.sdf