CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20198_p7 (7208)

Formula C₄H₈N

MW 70.11

InChIKey JVQIKJMSUIMUDI-VFGISNAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.6888

PSA 16.61

MR 26.4334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.87005

PM7_Total_Energy_ev -777.9745

PM7_Electronic_Energy_ev -3154.99809

PM7_Dipole_Debye 4.26113

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -15.047

PM7_LUMO_Energy_ev -4.297

PM7_COSMO_Area_square_ang 112.48

PM7_COSMO_Volue_cubic_ang 99.02

PM7_Electron_Affinity_ev 4.297

PM7_Ionization_Energy_ev 15.047

PM7_Energy_Gap_ev 10.75

PM7_Global_Hardness_ev 5.375

PM7_Global_Softness_ev 0.18604651162790697

PM7_Chemical_Potential_ev -9.672

PM7_Electronigativity_ev 9.672

PM7_Back_Donation_Energy_ev -1.34375

PM7_Electrophilicity_ev 8.702100837209302

OPENEYE_Name 2,5-dihydro-1~{H}-pyrrol-1-ium

SMILES C1=CC[NH2+]C1

Canonical_SMILES [NH2+]1CC=CC1

InChI 1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2/p+1/fC4H8N/h5H/q+1

InChI_3D 1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/rA:13nCCCCN+HHHHHHHH/rB:d1;s1;s2;s3s4;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI20198_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p7.sdf

Formula	C₄H₈N
MW	70.11
InChIKey	JVQIKJMSUIMUDI-VFGISNAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.6888
PSA	16.61
MR	26.4334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.87005
PM7_Total_Energy_ev	-777.9745
PM7_Electronic_Energy_ev	-3154.99809
PM7_Dipole_Debye	4.26113
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-15.047
PM7_LUMO_Energy_ev	-4.297
PM7_COSMO_Area_square_ang	112.48
PM7_COSMO_Volue_cubic_ang	99.02
PM7_Electron_Affinity_ev	4.297
PM7_Ionization_Energy_ev	15.047
PM7_Energy_Gap_ev	10.75
PM7_Global_Hardness_ev	5.375
PM7_Global_Softness_ev	0.18604651162790697
PM7_Chemical_Potential_ev	-9.672
PM7_Electronigativity_ev	9.672
PM7_Back_Donation_Energy_ev	-1.34375
PM7_Electrophilicity_ev	8.702100837209302
OPENEYE_Name	2,5-dihydro-1~{H}-pyrrol-1-ium
SMILES	C1=CC[NH2+]C1
Canonical_SMILES	[NH2+]1CC=CC1
InChI	1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2/p+1/fC4H8N/h5H/q+1
InChI_3D	1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/rA:13nCCCCN+HHHHHHHH/rB:d1;s1;s2;s3s4;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI20198_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p7.sdf