CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46643 (13653)

Formula C₄H₉NO₂

MW 103.12

InChIKey APNSGVMLAYLYCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 4

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 0.91

logP 1.3404

PSA 38.66

MR 27.165

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.29741

PM7_Total_Energy_ev -1386.50491

PM7_Electronic_Energy_ev -5529.30156

PM7_Dipole_Debye 3.17878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.548

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 149.1

PM7_COSMO_Volue_cubic_ang 137.79

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 10.548

PM7_Energy_Gap_ev 9.446

PM7_Global_Hardness_ev 4.723

PM7_Global_Softness_ev 0.21172983273343213

PM7_Chemical_Potential_ev -5.825

PM7_Electronigativity_ev 5.825

PM7_Back_Donation_Energy_ev -1.18075

PM7_Electrophilicity_ev 3.5920627778954053

OPENEYE_Name isobutyl nitrite

SMILES CC(C)CON=O

Canonical_SMILES CC(CON=O)C

InChI 1/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3

InChI_3D 1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:16nCCCCNOOHHHHHHHHH/rB:;;s1s2s3;;d5;s3s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;/rC:;1,1,0;0,2,0;0,1,0;-.866,3.5,0;-.866,4.5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;

Duplicates ChEBI46643

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46643.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	APNSGVMLAYLYCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	4
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	0.91
logP	1.3404
PSA	38.66
MR	27.165
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.29741
PM7_Total_Energy_ev	-1386.50491
PM7_Electronic_Energy_ev	-5529.30156
PM7_Dipole_Debye	3.17878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.548
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	149.1
PM7_COSMO_Volue_cubic_ang	137.79
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	10.548
PM7_Energy_Gap_ev	9.446
PM7_Global_Hardness_ev	4.723
PM7_Global_Softness_ev	0.21172983273343213
PM7_Chemical_Potential_ev	-5.825
PM7_Electronigativity_ev	5.825
PM7_Back_Donation_Energy_ev	-1.18075
PM7_Electrophilicity_ev	3.5920627778954053
OPENEYE_Name	isobutyl nitrite
SMILES	CC(C)CON=O
Canonical_SMILES	CC(CON=O)C
InChI	1/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
InChI_3D	1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:16nCCCCNOOHHHHHHHHH/rB:;;s1s2s3;;d5;s3s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;/rC:;1,1,0;0,2,0;0,1,0;-.866,3.5,0;-.866,4.5,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;
Duplicates	ChEBI46643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46643.sdf