CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5593 (2377)

Formula C₃H₇NO₂

MW 89.09

InChIKey KOCFTADHOAAXFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -0.3397

PSA 40.54

MR 21.1818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.45898

PM7_Total_Energy_ev -1239.71825

PM7_Electronic_Energy_ev -4537.04054

PM7_Dipole_Debye 5.08365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev 1.071

PM7_COSMO_Area_square_ang 124.72

PM7_COSMO_Volue_cubic_ang 112.06

PM7_Electron_Affinity_ev -1.071

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 10.788

PM7_Global_Hardness_ev 5.394

PM7_Global_Softness_ev 0.1853911753800519

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.3485

PM7_Electrophilicity_ev 1.732325639599555

OPENEYE_Name ~{N}-(hydroxymethyl)-~{N}-methyl-formamide

SMILES C(=O)N(C)CO

Canonical_SMILES CN(C=O)CO

InChI 1/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3

InChI_3D 1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3

AuxInfo 1/0/N:2,1,3,4,5,6/rA:13nCCCNOOHHHHHHH/rB:;;s1s2s3;d1;s3;s1;s2;s2;s2;s3;s3;s6;/rC:;-1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,0,0;.5,-2.5981,0;-.25,.433,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-3.0311,0;

Duplicates ChEBI5593

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5593.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	KOCFTADHOAAXFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-0.3397
PSA	40.54
MR	21.1818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.45898
PM7_Total_Energy_ev	-1239.71825
PM7_Electronic_Energy_ev	-4537.04054
PM7_Dipole_Debye	5.08365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	1.071
PM7_COSMO_Area_square_ang	124.72
PM7_COSMO_Volue_cubic_ang	112.06
PM7_Electron_Affinity_ev	-1.071
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	10.788
PM7_Global_Hardness_ev	5.394
PM7_Global_Softness_ev	0.1853911753800519
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.3485
PM7_Electrophilicity_ev	1.732325639599555
OPENEYE_Name	~{N}-(hydroxymethyl)-~{N}-methyl-formamide
SMILES	C(=O)N(C)CO
Canonical_SMILES	CN(C=O)CO
InChI	1/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3
InChI_3D	1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3
AuxInfo	1/0/N:2,1,3,4,5,6/rA:13nCCCNOOHHHHHHH/rB:;;s1s2s3;d1;s3;s1;s2;s2;s2;s3;s3;s6;/rC:;-1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,0,0;.5,-2.5981,0;-.25,.433,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-3.0311,0;
Duplicates	ChEBI5593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5593.sdf