CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32986_p7_t0 (10455)

Formula C₄H₈N

MW 70.11

InChIKey RSEBUVRVKCANEP-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 -0.1

logP 1.0364

PSA 16.61

MR 26.4334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.92376

PM7_Total_Energy_ev -777.97246

PM7_Electronic_Energy_ev -3161.66366

PM7_Dipole_Debye 3.17908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.556

PM7_LUMO_Energy_ev -4.671

PM7_COSMO_Area_square_ang 111.81

PM7_COSMO_Volue_cubic_ang 98.47

PM7_Electron_Affinity_ev 4.671

PM7_Ionization_Energy_ev 15.556

PM7_Energy_Gap_ev 10.885

PM7_Global_Hardness_ev 5.4425

PM7_Global_Softness_ev 0.18373909049150206

PM7_Chemical_Potential_ev -10.1135

PM7_Electronigativity_ev 10.1135

PM7_Back_Donation_Energy_ev -1.360625

PM7_Electrophilicity_ev 9.3966818787322

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

SMILES C1=C[NH2+]CC1

Canonical_SMILES C1CC=C[NH2+]1

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

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

AuxInfo 1/1/N:1,3,2,4,5/F:m/rA:13nCCCCN+HHHHHHHH/rB:d1;s1;s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI32986_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p7_t0.sdf

Formula	C₄H₈N
MW	70.11
InChIKey	RSEBUVRVKCANEP-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	-0.1
logP	1.0364
PSA	16.61
MR	26.4334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.92376
PM7_Total_Energy_ev	-777.97246
PM7_Electronic_Energy_ev	-3161.66366
PM7_Dipole_Debye	3.17908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.556
PM7_LUMO_Energy_ev	-4.671
PM7_COSMO_Area_square_ang	111.81
PM7_COSMO_Volue_cubic_ang	98.47
PM7_Electron_Affinity_ev	4.671
PM7_Ionization_Energy_ev	15.556
PM7_Energy_Gap_ev	10.885
PM7_Global_Hardness_ev	5.4425
PM7_Global_Softness_ev	0.18373909049150206
PM7_Chemical_Potential_ev	-10.1135
PM7_Electronigativity_ev	10.1135
PM7_Back_Donation_Energy_ev	-1.360625
PM7_Electrophilicity_ev	9.3966818787322
OPENEYE_Name	2,3-dihydro-1~{H}-pyrrol-1-ium
SMILES	C1=C[NH2+]CC1
Canonical_SMILES	C1CC=C[NH2+]1
InChI	1/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2/p+1/fC4H8N/h5H/q+1
InChI_3D	1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2/p+1
AuxInfo	1/1/N:1,3,2,4,5/F:m/rA:13nCCCCN+HHHHHHHH/rB:d1;s1;s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI32986_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32986_p7_t0.sdf