CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17906_p0 (6707)

Formula C₃H₇NO

MW 73.09

InChIKey BCDGQXUMWHRQCB-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 1

Unbranched_Chain 2

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 -0.75

logP 0.2344

PSA 43.09

MR 19.4424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.13213

PM7_Total_Energy_ev -944.59586

PM7_Electronic_Energy_ev -3310.39714

PM7_Dipole_Debye 2.91048

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 114.61

PM7_COSMO_Volue_cubic_ang 100.46

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 10.214

PM7_Global_Hardness_ev 5.107

PM7_Global_Softness_ev 0.1958096729978461

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.27675

PM7_Electrophilicity_ev 2.2416511650675544

OPENEYE_Name 1-aminopropan-2-one

SMILES C(=O)(C)CN

Canonical_SMILES CC(=O)CN

InChI 1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

InChI_3D 1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

AuxInfo 1/0/N:2,3,1,4,5/rA:12nCCCNOHHHHHHH/rB:s1;s1;s3;d1;s2;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;-.75,2.1651,0;

Duplicates ChEBI17906_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p0.sdf

Formula	C₃H₇NO
MW	73.09
InChIKey	BCDGQXUMWHRQCB-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	1
Unbranched_Chain	2
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	-0.75
logP	0.2344
PSA	43.09
MR	19.4424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.13213
PM7_Total_Energy_ev	-944.59586
PM7_Electronic_Energy_ev	-3310.39714
PM7_Dipole_Debye	2.91048
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	114.61
PM7_COSMO_Volue_cubic_ang	100.46
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	10.214
PM7_Global_Hardness_ev	5.107
PM7_Global_Softness_ev	0.1958096729978461
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.27675
PM7_Electrophilicity_ev	2.2416511650675544
OPENEYE_Name	1-aminopropan-2-one
SMILES	C(=O)(C)CN
Canonical_SMILES	CC(=O)CN
InChI	1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
InChI_3D	1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
AuxInfo	1/0/N:2,3,1,4,5/rA:12nCCCNOHHHHHHH/rB:s1;s1;s3;d1;s2;s2;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;-.75,2.1651,0;
Duplicates	ChEBI17906_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p0.sdf