CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16616 (5772)

Formula C₅H₁₁NO

MW 101.15

InChIKey BWDHKWDASNPZLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.2746

PSA 21.59

MR 30.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.18185

PM7_Total_Energy_ev -1242.91275

PM7_Electronic_Energy_ev -5364.24648

PM7_Dipole_Debye 0.95981

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 158.13

PM7_COSMO_Volue_cubic_ang 144.83

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 10.54

PM7_Global_Hardness_ev 5.27

PM7_Global_Softness_ev 0.18975332068311196

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -1.3175

PM7_Electrophilicity_ev 1.8326399430740037

OPENEYE_Name (~{E})-~{N}-methoxy-2-methyl-propan-1-imine

SMILES C(=NOC)C(C)C

Canonical_SMILES CO/N=C/C(C)C

InChI 1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3

InChI_3D 1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+

AuxInfo 1/0/N:2,3,4,1,5,6,7/E:(1,2)/rA:18nCCCCCNOHHHHHHHHHHH/rB:;;;s1s2s3;w1;s4s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;.366,-1.366,0;-1.366,-.366,0;1,1.7321,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.75,-1.299,0;

Duplicates ChEBI16616;ChEBI35961

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16616.sdf

Formula	C₅H₁₁NO
MW	101.15
InChIKey	BWDHKWDASNPZLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.2746
PSA	21.59
MR	30.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.18185
PM7_Total_Energy_ev	-1242.91275
PM7_Electronic_Energy_ev	-5364.24648
PM7_Dipole_Debye	0.95981
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	158.13
PM7_COSMO_Volue_cubic_ang	144.83
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	10.54
PM7_Global_Hardness_ev	5.27
PM7_Global_Softness_ev	0.18975332068311196
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-1.3175
PM7_Electrophilicity_ev	1.8326399430740037
OPENEYE_Name	(~{E})-~{N}-methoxy-2-methyl-propan-1-imine
SMILES	C(=NOC)C(C)C
Canonical_SMILES	CO/N=C/C(C)C
InChI	1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3
InChI_3D	1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+
AuxInfo	1/0/N:2,3,4,1,5,6,7/E:(1,2)/rA:18nCCCCCNOHHHHHHHHHHH/rB:;;;s1s2s3;w1;s4s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;/rC:;.366,-1.366,0;-1.366,-.366,0;1,1.7321,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.75,-1.299,0;
Duplicates	ChEBI16616;ChEBI35961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16616.sdf