CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21217_p0 (7296)

Formula C₃H₈N₂O

MW 88.11

InChIKey HQMLIDZJXVVKCW-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.2195

PSA 69.11

MR 22.1498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.75289

PM7_Total_Energy_ev -1144.81887

PM7_Electronic_Energy_ev -4472.31866

PM7_Dipole_Debye 3.91398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev 0.971

PM7_COSMO_Area_square_ang 126.38

PM7_COSMO_Volue_cubic_ang 115.88

PM7_Electron_Affinity_ev -0.971

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 10.936

PM7_Global_Hardness_ev 5.468

PM7_Global_Softness_ev 0.182882223847842

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.367

PM7_Electrophilicity_ev 1.8492144294074615

OPENEYE_Name (2~{S})-2-aminopropanamide

SMILES C(=O)(C(C)N)N

Canonical_SMILES NC(=O)[C@@H](N)C

InChI 1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/f/h5H2

InChI_3D 1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6/F:m/rA:14cCCCNNOHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;/rC:;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates ChEBI21217_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p0.sdf

Formula	C₃H₈N₂O
MW	88.11
InChIKey	HQMLIDZJXVVKCW-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.2195
PSA	69.11
MR	22.1498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.75289
PM7_Total_Energy_ev	-1144.81887
PM7_Electronic_Energy_ev	-4472.31866
PM7_Dipole_Debye	3.91398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	0.971
PM7_COSMO_Area_square_ang	126.38
PM7_COSMO_Volue_cubic_ang	115.88
PM7_Electron_Affinity_ev	-0.971
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	10.936
PM7_Global_Hardness_ev	5.468
PM7_Global_Softness_ev	0.182882223847842
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.367
PM7_Electrophilicity_ev	1.8492144294074615
OPENEYE_Name	(2~{S})-2-aminopropanamide
SMILES	C(=O)(C(C)N)N
Canonical_SMILES	NC(=O)[C@@H](N)C
InChI	1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6/F:m/rA:14cCCCNNOHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;/rC:;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	ChEBI21217_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p0.sdf