CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192297_s0_p7_t0 (105932)

Formula C₅H₁₀N

MW 84.14

InChIKey VLBGIFUKQYTZCN-BCBLSWDANA-O

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 1

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 0.32

logP 1.2824

PSA 16.61

MR 31.2404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.80235

PM7_Total_Energy_ev -928.02079

PM7_Electronic_Energy_ev -4215.94244

PM7_Dipole_Debye 4.16914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.472

PM7_LUMO_Energy_ev -4.592

PM7_COSMO_Area_square_ang 129.3

PM7_COSMO_Volue_cubic_ang 121.07

PM7_Electron_Affinity_ev 4.592

PM7_Ionization_Energy_ev 15.472

PM7_Energy_Gap_ev 10.88

PM7_Global_Hardness_ev 5.44

PM7_Global_Softness_ev 0.18382352941176472

PM7_Chemical_Potential_ev -10.032

PM7_Electronigativity_ev 10.032

PM7_Back_Donation_Energy_ev -1.36

PM7_Electrophilicity_ev 9.250094117647059

OPENEYE_Name (3~{S})-3-methyl-2,3-dihydro-1~{H}-pyrrol-1-ium

SMILES C1=C[NH2+]CC1C

Canonical_SMILES C[C@@H]1C[NH2+]C=C1

InChI 1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3/p+1/fC5H10N/h6H/q+1

InChI_3D 1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,4,6/F:m/rA:16cCCCCCN+HHHHHHHHHH/rB:d1;;s1s3;s4;s2s3;s1;s2;s3;s3;s4;s5;s5;s5;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.8172,-1.7403,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;1.3144,-1.7929,0;.7645,-2.2375,0;.32,-1.6876,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI192297_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p7_t0.sdf

Formula	C₅H₁₀N
MW	84.14
InChIKey	VLBGIFUKQYTZCN-BCBLSWDANA-O
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	1
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	0.32
logP	1.2824
PSA	16.61
MR	31.2404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.80235
PM7_Total_Energy_ev	-928.02079
PM7_Electronic_Energy_ev	-4215.94244
PM7_Dipole_Debye	4.16914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.472
PM7_LUMO_Energy_ev	-4.592
PM7_COSMO_Area_square_ang	129.3
PM7_COSMO_Volue_cubic_ang	121.07
PM7_Electron_Affinity_ev	4.592
PM7_Ionization_Energy_ev	15.472
PM7_Energy_Gap_ev	10.88
PM7_Global_Hardness_ev	5.44
PM7_Global_Softness_ev	0.18382352941176472
PM7_Chemical_Potential_ev	-10.032
PM7_Electronigativity_ev	10.032
PM7_Back_Donation_Energy_ev	-1.36
PM7_Electrophilicity_ev	9.250094117647059
OPENEYE_Name	(3~{S})-3-methyl-2,3-dihydro-1~{H}-pyrrol-1-ium
SMILES	C1=C[NH2+]CC1C
Canonical_SMILES	C[C@@H]1C[NH2+]C=C1
InChI	1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3/p+1/fC5H10N/h6H/q+1
InChI_3D	1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,4,6/F:m/rA:16cCCCCCN+HHHHHHHHHH/rB:d1;;s1s3;s4;s2s3;s1;s2;s3;s3;s4;s5;s5;s5;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.8172,-1.7403,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;1.3144,-1.7929,0;.7645,-2.2375,0;.32,-1.6876,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI192297_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p7_t0.sdf