CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31328 (9310)

Formula C₆H₁₂O₂

MW 116.16

InChIKey DKPFZGUDAPQIHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 5

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 1.53

logP 1.3496

PSA 26.3

MR 32.241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.19263

PM7_Total_Energy_ev -1490.38997

PM7_Electronic_Energy_ev -6635.78774

PM7_Dipole_Debye 2.22312

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev 1.018

PM7_COSMO_Area_square_ang 172.37

PM7_COSMO_Volue_cubic_ang 161.23

PM7_Electron_Affinity_ev -1.018

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 11.835

PM7_Global_Hardness_ev 5.9175

PM7_Global_Softness_ev 0.16899028305872413

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.479375

PM7_Electrophilicity_ev 2.028314343050275

OPENEYE_Name butyl acetate

SMILES C(=O)(C)OCCCC

Canonical_SMILES CCCCOC(=O)C

InChI 1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

InChI_3D 1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

AuxInfo 1/0/N:3,2,4,5,6,1,7,8/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:s1;;s3;s4;s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI31328

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31328.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	DKPFZGUDAPQIHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	5
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	1.53
logP	1.3496
PSA	26.3
MR	32.241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.19263
PM7_Total_Energy_ev	-1490.38997
PM7_Electronic_Energy_ev	-6635.78774
PM7_Dipole_Debye	2.22312
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	1.018
PM7_COSMO_Area_square_ang	172.37
PM7_COSMO_Volue_cubic_ang	161.23
PM7_Electron_Affinity_ev	-1.018
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	11.835
PM7_Global_Hardness_ev	5.9175
PM7_Global_Softness_ev	0.16899028305872413
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.479375
PM7_Electrophilicity_ev	2.028314343050275
OPENEYE_Name	butyl acetate
SMILES	C(=O)(C)OCCCC
Canonical_SMILES	CCCCOC(=O)C
InChI	1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChI_3D	1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
AuxInfo	1/0/N:3,2,4,5,6,1,7,8/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:s1;;s3;s4;s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI31328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31328.sdf