CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192297_s0_p0_t0 (105930)

Formula C₅H₉N

MW 83.13

InChIKey VLBGIFUKQYTZCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.0682

PSA 12.03

MR 30.2777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.49605

PM7_Total_Energy_ev -921.29967

PM7_Electronic_Energy_ev -4010.85549

PM7_Dipole_Debye 1.58463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.852

PM7_LUMO_Energy_ev 1.633

PM7_COSMO_Area_square_ang 127.41

PM7_COSMO_Volue_cubic_ang 117.29

PM7_Electron_Affinity_ev -1.633

PM7_Ionization_Energy_ev 7.852

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -3.1095

PM7_Electronigativity_ev 3.1095

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 1.0193980231945177

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

SMILES C1=CNCC1C

Canonical_SMILES C[C@@H]1CNC=C1

InChI 1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3

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

AuxInfo 1/0/N:5,1,2,3,4,6/rA:15cCCCCCNHHHHHHHHH/rB:d1;;s1s3;s4;s2s3;s1;s2;s3;s3;s4;s5;s5;s5;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;.5,2.0426,0;

Duplicates ChEBI192297_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t0.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	VLBGIFUKQYTZCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.0682
PSA	12.03
MR	30.2777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.49605
PM7_Total_Energy_ev	-921.29967
PM7_Electronic_Energy_ev	-4010.85549
PM7_Dipole_Debye	1.58463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.852
PM7_LUMO_Energy_ev	1.633
PM7_COSMO_Area_square_ang	127.41
PM7_COSMO_Volue_cubic_ang	117.29
PM7_Electron_Affinity_ev	-1.633
PM7_Ionization_Energy_ev	7.852
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-3.1095
PM7_Electronigativity_ev	3.1095
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	1.0193980231945177
OPENEYE_Name	(3~{S})-3-methyl-2,3-dihydro-1~{H}-pyrrole
SMILES	C1=CNCC1C
Canonical_SMILES	C[C@@H]1CNC=C1
InChI	1/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3
InChI_3D	1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:5,1,2,3,4,6/rA:15cCCCCCNHHHHHHHHH/rB:d1;;s1s3;s4;s2s3;s1;s2;s3;s3;s4;s5;s5;s5;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;.5,2.0426,0;
Duplicates	ChEBI192297_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t0.sdf