CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01932 (2167)

Formula C₅H₇N

MW 81.12

InChIKey FEKWWZCCJDUWLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 1.05

logP 1.3231

PSA 15.79

MR 25.7587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.25308

PM7_Total_Energy_ev -894.52534

PM7_Electronic_Energy_ev -3626.68131

PM7_Dipole_Debye 1.93119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev 1.21

PM7_COSMO_Area_square_ang 123.7

PM7_COSMO_Volue_cubic_ang 111.28

PM7_Electron_Affinity_ev -1.21

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -3.815

PM7_Electronigativity_ev 3.815

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 1.448181592039801

OPENEYE_Name 3-methyl-1~{H}-pyrrole

SMILES c1c[nH]cc1C

Canonical_SMILES Cc1c[nH]cc1

InChI 1/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3

InChI_3D 1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3

AuxInfo 1/0/N:5,1,2,3,4,6/rA:13nCCCCCNHHHHHHH/rB:d1;;s1d3;s4;s2s3;s1;s2;s3;s5;s5;s5;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;

Duplicates DB01932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01932.sdf

Formula	C₅H₇N
MW	81.12
InChIKey	FEKWWZCCJDUWLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	1.05
logP	1.3231
PSA	15.79
MR	25.7587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.25308
PM7_Total_Energy_ev	-894.52534
PM7_Electronic_Energy_ev	-3626.68131
PM7_Dipole_Debye	1.93119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	1.21
PM7_COSMO_Area_square_ang	123.7
PM7_COSMO_Volue_cubic_ang	111.28
PM7_Electron_Affinity_ev	-1.21
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-3.815
PM7_Electronigativity_ev	3.815
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	1.448181592039801
OPENEYE_Name	3-methyl-1~{H}-pyrrole
SMILES	c1c[nH]cc1C
Canonical_SMILES	Cc1c[nH]cc1
InChI	1/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
InChI_3D	1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
AuxInfo	1/0/N:5,1,2,3,4,6/rA:13nCCCCCNHHHHHHH/rB:d1;;s1d3;s4;s2s3;s1;s2;s3;s5;s5;s5;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;
Duplicates	DB01932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01932.sdf