CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27435 (7602)

Formula C₅H₁₀N

MW 84.14

InChIKey FDWZAOGDOVQOLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.4521

PSA 12.36

MR 32.103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.65843

PM7_Total_Energy_ev -928.37526

PM7_Electronic_Energy_ev -4197.54574

PM7_Dipole_Debye 1.80909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.064

PM7_LUMO_Energy_ev -5.394

PM7_COSMO_Area_square_ang 132.41

PM7_COSMO_Volue_cubic_ang 122.12

PM7_Electron_Affinity_ev 5.394

PM7_Ionization_Energy_ev 16.064

PM7_Energy_Gap_ev 10.67

PM7_Global_Hardness_ev 5.335

PM7_Global_Softness_ev 0.18744142455482662

PM7_Chemical_Potential_ev -10.729

PM7_Electronigativity_ev 10.729

PM7_Back_Donation_Energy_ev -1.33375

PM7_Electrophilicity_ev 10.788326241799437

OPENEYE_Name 1-methyl-3,4-dihydro-2~{H}-pyrrol-1-ium

SMILES C1=[N+](CCC1)C

Canonical_SMILES C[N]1=CCCC1

InChI 1/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1

InChI_3D 1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3

AuxInfo 1/0/N:5,2,3,1,4,6/CRV:6+1/rA:16nCCCCCN+HHHHHHHHHH/rB:s1;s2;s3;;d1s4s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;

Duplicates ChEBI27435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27435.sdf

Formula	C₅H₁₀N
MW	84.14
InChIKey	FDWZAOGDOVQOLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.4521
PSA	12.36
MR	32.103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.65843
PM7_Total_Energy_ev	-928.37526
PM7_Electronic_Energy_ev	-4197.54574
PM7_Dipole_Debye	1.80909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.064
PM7_LUMO_Energy_ev	-5.394
PM7_COSMO_Area_square_ang	132.41
PM7_COSMO_Volue_cubic_ang	122.12
PM7_Electron_Affinity_ev	5.394
PM7_Ionization_Energy_ev	16.064
PM7_Energy_Gap_ev	10.67
PM7_Global_Hardness_ev	5.335
PM7_Global_Softness_ev	0.18744142455482662
PM7_Chemical_Potential_ev	-10.729
PM7_Electronigativity_ev	10.729
PM7_Back_Donation_Energy_ev	-1.33375
PM7_Electrophilicity_ev	10.788326241799437
OPENEYE_Name	1-methyl-3,4-dihydro-2~{H}-pyrrol-1-ium
SMILES	C1=[N+](CCC1)C
Canonical_SMILES	C[N]1=CCCC1
InChI	1/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1
InChI_3D	1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3
AuxInfo	1/0/N:5,2,3,1,4,6/CRV:6+1/rA:16nCCCCCN+HHHHHHHHHH/rB:s1;s2;s3;;d1s4s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;
Duplicates	ChEBI27435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27435.sdf