CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185789 (100381)

Formula C₆H₉N

MW 95.14

InChIKey PAPNRQCYSFBWDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

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 1.22

logP 1.6315

PSA 15.79

MR 30.7247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.2722

PM7_Total_Energy_ev -1044.69714

PM7_Electronic_Energy_ev -4693.36388

PM7_Dipole_Debye 2.74019

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev 1.352

PM7_COSMO_Area_square_ang 143.34

PM7_COSMO_Volue_cubic_ang 132.42

PM7_Electron_Affinity_ev -1.352

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 9.789

PM7_Global_Hardness_ev 4.8945

PM7_Global_Softness_ev 0.20431096128307283

PM7_Chemical_Potential_ev -3.5425

PM7_Electronigativity_ev 3.5425

PM7_Back_Donation_Energy_ev -1.223625

PM7_Electrophilicity_ev 1.281980411686587

OPENEYE_Name 2,5-dimethyl-1~{H}-pyrrole

SMILES c1cc([nH]c1C)C

Canonical_SMILES Cc1ccc([nH]1)C

InChI 1/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

InChI_3D 1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7/E:(1,2)(3,4)(5,6)/rA:16nCCCCCCNHHHHHHHHH/rB:s1;d1;d2;s3;s4;s3s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.5,2.0426,0;

Duplicates ChEBI185789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185789.sdf

Formula	C₆H₉N
MW	95.14
InChIKey	PAPNRQCYSFBWDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
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	1.22
logP	1.6315
PSA	15.79
MR	30.7247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.2722
PM7_Total_Energy_ev	-1044.69714
PM7_Electronic_Energy_ev	-4693.36388
PM7_Dipole_Debye	2.74019
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	1.352
PM7_COSMO_Area_square_ang	143.34
PM7_COSMO_Volue_cubic_ang	132.42
PM7_Electron_Affinity_ev	-1.352
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	9.789
PM7_Global_Hardness_ev	4.8945
PM7_Global_Softness_ev	0.20431096128307283
PM7_Chemical_Potential_ev	-3.5425
PM7_Electronigativity_ev	3.5425
PM7_Back_Donation_Energy_ev	-1.223625
PM7_Electrophilicity_ev	1.281980411686587
OPENEYE_Name	2,5-dimethyl-1~{H}-pyrrole
SMILES	c1cc([nH]c1C)C
Canonical_SMILES	Cc1ccc([nH]1)C
InChI	1/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
InChI_3D	1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7/E:(1,2)(3,4)(5,6)/rA:16nCCCCCCNHHHHHHHHH/rB:s1;d1;d2;s3;s4;s3s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.5,2.0426,0;
Duplicates	ChEBI185789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185789.sdf