CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15743 (5134)

Formula C₄H₈O

MW 72.11

InChIKey ZTQSAGDEMFDKMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 5

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 0.91

logP 0.9854

PSA 17.07

MR 21.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.96647

PM7_Total_Energy_ev -894.65453

PM7_Electronic_Energy_ev -3208.80584

PM7_Dipole_Debye 3.01748

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 120

PM7_COSMO_Volue_cubic_ang 105.96

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 10.759

PM7_Global_Hardness_ev 5.3795

PM7_Global_Softness_ev 0.18589088205223533

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.344875

PM7_Electrophilicity_ev 2.1099042894321034

OPENEYE_Name butanal

SMILES C(=O)CCC

Canonical_SMILES CCCC=O

InChI 1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

InChI_3D 1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

AuxInfo 1/0/N:2,4,3,1,5/rA:13nCCCCOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;

Duplicates ChEBI15743

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15743.sdf

Formula	C₄H₈O
MW	72.11
InChIKey	ZTQSAGDEMFDKMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	5
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	0.91
logP	0.9854
PSA	17.07
MR	21.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.96647
PM7_Total_Energy_ev	-894.65453
PM7_Electronic_Energy_ev	-3208.80584
PM7_Dipole_Debye	3.01748
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	120
PM7_COSMO_Volue_cubic_ang	105.96
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	10.759
PM7_Global_Hardness_ev	5.3795
PM7_Global_Softness_ev	0.18589088205223533
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.344875
PM7_Electrophilicity_ev	2.1099042894321034
OPENEYE_Name	butanal
SMILES	C(=O)CCC
Canonical_SMILES	CCCC=O
InChI	1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
InChI_3D	1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
AuxInfo	1/0/N:2,4,3,1,5/rA:13nCCCCOHHHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;
Duplicates	ChEBI15743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15743.sdf