CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16638 (5786)

Formula C₅H₁₀O

MW 86.13

InChIKey YGHRJJRRZDOVPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 3

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 1.17

logP 1.2314

PSA 17.07

MR 26.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.11763

PM7_Total_Energy_ev -1044.66257

PM7_Electronic_Energy_ev -4267.98997

PM7_Dipole_Debye 3.20909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev 0.62

PM7_COSMO_Area_square_ang 137.09

PM7_COSMO_Volue_cubic_ang 129.05

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 2.1005447667380577

OPENEYE_Name 3-methylbutanal

SMILES C(=O)CC(C)C

Canonical_SMILES O=CCC(C)C

InChI 1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

InChI_3D 1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

AuxInfo 1/0/N:2,3,4,1,5,6/E:(1,2)/rA:16nCCCCCOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;

Duplicates ChEBI16638;ChEBI77922_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16638.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	YGHRJJRRZDOVPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	3
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	1.17
logP	1.2314
PSA	17.07
MR	26.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.11763
PM7_Total_Energy_ev	-1044.66257
PM7_Electronic_Energy_ev	-4267.98997
PM7_Dipole_Debye	3.20909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	0.62
PM7_COSMO_Area_square_ang	137.09
PM7_COSMO_Volue_cubic_ang	129.05
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	2.1005447667380577
OPENEYE_Name	3-methylbutanal
SMILES	C(=O)CC(C)C
Canonical_SMILES	O=CCC(C)C
InChI	1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChI_3D	1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
AuxInfo	1/0/N:2,3,4,1,5,6/E:(1,2)/rA:16nCCCCCOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;
Duplicates	ChEBI16638;ChEBI77922_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16638.sdf