CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18090_p0 (6818)

Formula C₃H₇NO

MW 73.09

InChIKey PCXDJQZLDDHMGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 0.2344

PSA 43.09

MR 19.4424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.7024

PM7_Total_Energy_ev -944.14292

PM7_Electronic_Energy_ev -3256.87703

PM7_Dipole_Debye 2.12319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 115.27

PM7_COSMO_Volue_cubic_ang 100.07

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 2.1200827808112326

OPENEYE_Name 3-aminopropanal

SMILES C(=O)CCN

Canonical_SMILES NCCC=O

InChI 1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2

InChI_3D 1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2

AuxInfo 1/0/N:2,3,1,4,5/rA:12nCCCNOHHHHHHH/rB:s1;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;-2,-2.5981,0;

Duplicates ChEBI18090_p0;ChEBI27390_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p0.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	PCXDJQZLDDHMGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	0.2344
PSA	43.09
MR	19.4424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.7024
PM7_Total_Energy_ev	-944.14292
PM7_Electronic_Energy_ev	-3256.87703
PM7_Dipole_Debye	2.12319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	115.27
PM7_COSMO_Volue_cubic_ang	100.07
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	2.1200827808112326
OPENEYE_Name	3-aminopropanal
SMILES	C(=O)CCN
Canonical_SMILES	NCCC=O
InChI	1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2
InChI_3D	1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2
AuxInfo	1/0/N:2,3,1,4,5/rA:12nCCCNOHHHHHHH/rB:s1;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;-2,-2.5981,0;
Duplicates	ChEBI18090_p0;ChEBI27390_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p0.sdf