CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15724_t0 (5114)

Formula C₃H₉NO

MW 75.11

InChIKey UYPYRKYUKCHHIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 0.0818

PSA 20.23

MR 19.6389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.73754

PM7_Total_Energy_ev -969.37381

PM7_Electronic_Energy_ev -3785.99174

PM7_Dipole_Debye 5.80839

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 1.309

PM7_COSMO_Area_square_ang 119.32

PM7_COSMO_Volue_cubic_ang 110.14

PM7_Electron_Affinity_ev -1.309

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 9.915

PM7_Global_Hardness_ev 4.9575

PM7_Global_Softness_ev 0.20171457387796268

PM7_Chemical_Potential_ev -3.6485

PM7_Electronigativity_ev 3.6485

PM7_Back_Donation_Energy_ev -1.239375

PM7_Electrophilicity_ev 1.3425670448814926

OPENEYE_Name ~{N},~{N}-dimethylmethanamine oxide

SMILES C[N+](C)(C)[O-]

Canonical_SMILES C[N+](O)(C)C

InChI 1/C3H9NO/c1-4(2,3)5/h1-3H3

InChI_3D 1S/C3H10NO/c1-4(2,3)5/h5H,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3)/CRV:4+1,5-1/rA:14nCCCN+O-HHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;

Duplicates ChEBI15724_t0;ChEBI15724_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15724_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15724_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15724_t0.sdf

Formula	C₃H₉NO
MW	75.11
InChIKey	UYPYRKYUKCHHIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	0.0818
PSA	20.23
MR	19.6389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.73754
PM7_Total_Energy_ev	-969.37381
PM7_Electronic_Energy_ev	-3785.99174
PM7_Dipole_Debye	5.80839
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	1.309
PM7_COSMO_Area_square_ang	119.32
PM7_COSMO_Volue_cubic_ang	110.14
PM7_Electron_Affinity_ev	-1.309
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	9.915
PM7_Global_Hardness_ev	4.9575
PM7_Global_Softness_ev	0.20171457387796268
PM7_Chemical_Potential_ev	-3.6485
PM7_Electronigativity_ev	3.6485
PM7_Back_Donation_Energy_ev	-1.239375
PM7_Electrophilicity_ev	1.3425670448814926
OPENEYE_Name	~{N},~{N}-dimethylmethanamine oxide
SMILES	C[N+](C)(C)[O-]
Canonical_SMILES	C[N+](O)(C)C
InChI	1/C3H9NO/c1-4(2,3)5/h1-3H3
InChI_3D	1S/C3H10NO/c1-4(2,3)5/h5H,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3)/CRV:4+1,5-1/rA:14nCCCN+O-HHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;
Duplicates	ChEBI15724_t0;ChEBI15724_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15724_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15724_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15724_t0.sdf