CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17153 (6179)

Formula C₃H₆O

MW 58.08

InChIKey NBBJYMSMWIIQGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

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 0.42

logP 0.5953

PSA 17.07

MR 16.735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.77361

PM7_Total_Energy_ev -744.68271

PM7_Electronic_Energy_ev -2316.37673

PM7_Dipole_Debye 2.97562

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 99.97

PM7_COSMO_Volue_cubic_ang 83.89

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 10.763

PM7_Global_Hardness_ev 5.3815

PM7_Global_Softness_ev 0.185821796896776

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.345375

PM7_Electrophilicity_ev 2.0985093607730185

OPENEYE_Name propanal

SMILES C(=O)CC

Canonical_SMILES CCC=O

InChI 1/C3H6O/c1-2-3-4/h3H,2H2,1H3

InChI_3D 1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

AuxInfo 1/0/N:2,3,1,4/rA:10nCCCOHHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI17153

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17153.sdf

Formula	C₃H₆O
MW	58.08
InChIKey	NBBJYMSMWIIQGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
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	0.42
logP	0.5953
PSA	17.07
MR	16.735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.77361
PM7_Total_Energy_ev	-744.68271
PM7_Electronic_Energy_ev	-2316.37673
PM7_Dipole_Debye	2.97562
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	99.97
PM7_COSMO_Volue_cubic_ang	83.89
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	10.763
PM7_Global_Hardness_ev	5.3815
PM7_Global_Softness_ev	0.185821796896776
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.345375
PM7_Electrophilicity_ev	2.0985093607730185
OPENEYE_Name	propanal
SMILES	C(=O)CC
Canonical_SMILES	CCC=O
InChI	1/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChI_3D	1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
AuxInfo	1/0/N:2,3,1,4/rA:10nCCCOHHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI17153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17153.sdf