CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192297_s0_p0_t1 (105931)

Formula C₅H₉N

MW 83.13

InChIKey BZOAJZAIYOJSDY-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 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.5326

PSA 12.36

MR 31.046

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.37357

PM7_Total_Energy_ev -921.48192

PM7_Electronic_Energy_ev -4032.01927

PM7_Dipole_Debye 2.85207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.582

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 126.67

PM7_COSMO_Volue_cubic_ang 118.59

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 10.582

PM7_Energy_Gap_ev 11.457

PM7_Global_Hardness_ev 5.7285

PM7_Global_Softness_ev 0.17456576765296325

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.432125

PM7_Electrophilicity_ev 2.05607595792965

OPENEYE_Name (3~{S})-3-methyl-3,4-dihydro-2~{H}-pyrrole

SMILES C1=NCC(C1)C

Canonical_SMILES C[C@@H]1CN=CC1

InChI 1/C5H9N/c1-5-2-3-6-4-5/h3,5H,2,4H2,1H3

InChI_3D 1S/C5H9N/c1-5-2-3-6-4-5/h3,5H,2,4H2,1H3/t5-/m0/s1

AuxInfo 1/0/N:5,2,1,3,4,6/rA:15cCCCCCNHHHHHHHHH/rB:s1;;s2s3;s4;d1s3;s1;s2;s2;s3;s3;s4;s5;s5;s5;/rC:-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;

Duplicates ChEBI192297_s0_p0_t1;ChEBI192297_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t1.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	BZOAJZAIYOJSDY-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	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.5326
PSA	12.36
MR	31.046
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.37357
PM7_Total_Energy_ev	-921.48192
PM7_Electronic_Energy_ev	-4032.01927
PM7_Dipole_Debye	2.85207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.582
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	126.67
PM7_COSMO_Volue_cubic_ang	118.59
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	10.582
PM7_Energy_Gap_ev	11.457
PM7_Global_Hardness_ev	5.7285
PM7_Global_Softness_ev	0.17456576765296325
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.432125
PM7_Electrophilicity_ev	2.05607595792965
OPENEYE_Name	(3~{S})-3-methyl-3,4-dihydro-2~{H}-pyrrole
SMILES	C1=NCC(C1)C
Canonical_SMILES	C[C@@H]1CN=CC1
InChI	1/C5H9N/c1-5-2-3-6-4-5/h3,5H,2,4H2,1H3
InChI_3D	1S/C5H9N/c1-5-2-3-6-4-5/h3,5H,2,4H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:5,2,1,3,4,6/rA:15cCCCCCNHHHHHHHHH/rB:s1;;s2s3;s4;d1s3;s1;s2;s2;s3;s3;s4;s5;s5;s5;/rC:-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;
Duplicates	ChEBI192297_s0_p0_t1;ChEBI192297_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192297_s0_p0_t1.sdf