CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2691 (768)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey OWFXIOWLTKNBAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 5

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 1.4

logP 1.7305

PSA 38.66

MR 31.972

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.10757

PM7_Total_Energy_ev -1536.45866

PM7_Electronic_Energy_ev -6631.15305

PM7_Dipole_Debye 3.24554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.565

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 168.05

PM7_COSMO_Volue_cubic_ang 160.08

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 10.565

PM7_Energy_Gap_ev 9.455

PM7_Global_Hardness_ev 4.7275

PM7_Global_Softness_ev 0.21152829190904285

PM7_Chemical_Potential_ev -5.8375

PM7_Electronigativity_ev 5.8375

PM7_Back_Donation_Energy_ev -1.181875

PM7_Electrophilicity_ev 3.604062004230566

OPENEYE_Name isopentyl nitrite

SMILES CC(C)CCON=O

Canonical_SMILES CC(CCON=O)C

InChI 1/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3

InChI_3D 1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;;s3;s1s2s3;;d6;s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;-.866,4.5,0;-.866,5.5,0;0,4,0;.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;-.5,3,0;.5,3,0;-.5,1,0;

Duplicates ChEBI2691

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2691.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	OWFXIOWLTKNBAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	5
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	1.4
logP	1.7305
PSA	38.66
MR	31.972
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.10757
PM7_Total_Energy_ev	-1536.45866
PM7_Electronic_Energy_ev	-6631.15305
PM7_Dipole_Debye	3.24554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.565
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	168.05
PM7_COSMO_Volue_cubic_ang	160.08
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	10.565
PM7_Energy_Gap_ev	9.455
PM7_Global_Hardness_ev	4.7275
PM7_Global_Softness_ev	0.21152829190904285
PM7_Chemical_Potential_ev	-5.8375
PM7_Electronigativity_ev	5.8375
PM7_Back_Donation_Energy_ev	-1.181875
PM7_Electrophilicity_ev	3.604062004230566
OPENEYE_Name	isopentyl nitrite
SMILES	CC(C)CCON=O
Canonical_SMILES	CC(CCON=O)C
InChI	1/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
InChI_3D	1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;;s3;s1s2s3;;d6;s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;-.866,4.5,0;-.866,5.5,0;0,4,0;.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;-.5,3,0;.5,3,0;-.5,1,0;
Duplicates	ChEBI2691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2691.sdf