CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5583 (2372)

Formula C₄H₈N₂O

MW 100.12

InChIKey IMAGWKUTFZRWSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 0.7162

PSA 32.67

MR 28.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.98746

PM7_Total_Energy_ev -1266.22724

PM7_Electronic_Energy_ev -5095.34164

PM7_Dipole_Debye 4.624

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 144.67

PM7_COSMO_Volue_cubic_ang 131.62

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 9.431

PM7_Global_Hardness_ev 4.7155

PM7_Global_Softness_ev 0.2120665889089174

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.178875

PM7_Electrophilicity_ev 2.2295419626762802

OPENEYE_Name ~{N}-[(~{E})-ethylideneamino]-~{N}-methyl-formamide

SMILES C(=NN(C=O)C)C

Canonical_SMILES C/C=N/N(C=O)C

InChI 1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3

InChI_3D 1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+

AuxInfo 1/0/N:3,4,1,2,5,6,7/rA:15nCCCCNNOHHHHHHHH/rB:;s1;;w1;s2s4s5;d2;s1;s2;s3;s3;s3;s4;s4;s4;/rC:;-.5,2.5981,0;-.5,-.866,0;1,1.7321,0;-.5,.866,0;0,1.7321,0;0,3.4641,0;.5,0,0;-1,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;

Duplicates ChEBI5583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5583.sdf

Formula	C₄H₈N₂O
MW	100.12
InChIKey	IMAGWKUTFZRWSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	0.7162
PSA	32.67
MR	28.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.98746
PM7_Total_Energy_ev	-1266.22724
PM7_Electronic_Energy_ev	-5095.34164
PM7_Dipole_Debye	4.624
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	144.67
PM7_COSMO_Volue_cubic_ang	131.62
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	9.431
PM7_Global_Hardness_ev	4.7155
PM7_Global_Softness_ev	0.2120665889089174
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.178875
PM7_Electrophilicity_ev	2.2295419626762802
OPENEYE_Name	~{N}-[(~{E})-ethylideneamino]-~{N}-methyl-formamide
SMILES	C(=NN(C=O)C)C
Canonical_SMILES	C/C=N/N(C=O)C
InChI	1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3
InChI_3D	1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+
AuxInfo	1/0/N:3,4,1,2,5,6,7/rA:15nCCCCNNOHHHHHHHH/rB:;s1;;w1;s2s4s5;d2;s1;s2;s3;s3;s3;s4;s4;s4;/rC:;-.5,2.5981,0;-.5,-.866,0;1,1.7321,0;-.5,.866,0;0,1.7321,0;0,3.4641,0;.5,0,0;-1,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;
Duplicates	ChEBI5583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5583.sdf