CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180668_t0 (96466)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey FEJLPMVSVDSKHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.7238

PSA 49.66

MR 32.6735

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.33689

PM7_Total_Energy_ev -1537.24844

PM7_Electronic_Energy_ev -6832.33144

PM7_Dipole_Debye 4.41176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 163.27

PM7_COSMO_Volue_cubic_ang 158.16

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -5.5465

PM7_Electronigativity_ev 5.5465

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 2.8737657403082673

OPENEYE_Name 3-methyl-1-nitro-butane

SMILES CC(C)CC[N+](=O)[O-]

Canonical_SMILES CC(CC[N](=O)O)C

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

InChI_3D 1S/C5H12NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(7,8)/CRV:6.5/rA:19nCCCCCN+O-OHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;d6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;-.866,4.5,0;.866,4.5,0;.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 ChEBI180668_t0;ChEBI180668_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180668_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180668_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180668_t0.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	FEJLPMVSVDSKHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.7238
PSA	49.66
MR	32.6735
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.33689
PM7_Total_Energy_ev	-1537.24844
PM7_Electronic_Energy_ev	-6832.33144
PM7_Dipole_Debye	4.41176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	163.27
PM7_COSMO_Volue_cubic_ang	158.16
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-5.5465
PM7_Electronigativity_ev	5.5465
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	2.8737657403082673
OPENEYE_Name	3-methyl-1-nitro-butane
SMILES	CC(C)CC[N+](=O)[O-]
Canonical_SMILES	CC(CC[N](=O)O)C
InChI	1/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChI_3D	1S/C5H12NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(7,8)/CRV:6.5/rA:19nCCCCCN+O-OHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s6;d6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;-.866,4.5,0;.866,4.5,0;.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	ChEBI180668_t0;ChEBI180668_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180668_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180668_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180668_t0.sdf