CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17998 (6759)

Formula C₆H₁₂O

MW 100.16

InChIKey JGEGJYXHCFUMJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.6215

PSA 17.07

MR 31.156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.23146

PM7_Total_Energy_ev -1194.58309

PM7_Electronic_Energy_ev -5353.29882

PM7_Dipole_Debye 2.94463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev 0.636

PM7_COSMO_Area_square_ang 156.13

PM7_COSMO_Volue_cubic_ang 150.54

PM7_Electron_Affinity_ev -0.636

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 10.753

PM7_Global_Hardness_ev 5.3765

PM7_Global_Softness_ev 0.18599460615642147

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.344125

PM7_Electrophilicity_ev 2.089867037105924

OPENEYE_Name 4-methylpentanal

SMILES C(=O)CCC(C)C

Canonical_SMILES O=CCCC(C)C

InChI 1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,1,6,7/E:(1,2)/rA:19nCCCCCCOHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;

Duplicates ChEBI17998

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17998.sdf

Formula	C₆H₁₂O
MW	100.16
InChIKey	JGEGJYXHCFUMJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.6215
PSA	17.07
MR	31.156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.23146
PM7_Total_Energy_ev	-1194.58309
PM7_Electronic_Energy_ev	-5353.29882
PM7_Dipole_Debye	2.94463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	0.636
PM7_COSMO_Area_square_ang	156.13
PM7_COSMO_Volue_cubic_ang	150.54
PM7_Electron_Affinity_ev	-0.636
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	10.753
PM7_Global_Hardness_ev	5.3765
PM7_Global_Softness_ev	0.18599460615642147
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.344125
PM7_Electrophilicity_ev	2.089867037105924
OPENEYE_Name	4-methylpentanal
SMILES	C(=O)CCC(C)C
Canonical_SMILES	O=CCCC(C)C
InChI	1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,1,6,7/E:(1,2)/rA:19nCCCCCCOHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;
Duplicates	ChEBI17998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17998.sdf