CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193616 (106927)

Formula C₅H₇N

MW 81.12

InChIKey TVCXVUHHCUYLGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 0.99

logP 1.3231

PSA 15.79

MR 25.7587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.6108

PM7_Total_Energy_ev -894.55331

PM7_Electronic_Energy_ev -3638.50384

PM7_Dipole_Debye 2.62241

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev 1.243

PM7_COSMO_Area_square_ang 123.64

PM7_COSMO_Volue_cubic_ang 110.94

PM7_Electron_Affinity_ev -1.243

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 9.982

PM7_Global_Hardness_ev 4.991

PM7_Global_Softness_ev 0.2003606491685033

PM7_Chemical_Potential_ev -3.748

PM7_Electronigativity_ev 3.748

PM7_Back_Donation_Energy_ev -1.24775

PM7_Electrophilicity_ev 1.4072835103185735

OPENEYE_Name 2-methyl-1~{H}-pyrrole

SMILES c1cc([nH]c1)C

Canonical_SMILES Cc1ccc[nH]1

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

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

AuxInfo 1/0/N:5,1,2,3,4,6/rA:13nCCCCCNHHHHHHH/rB:s1;d1;d2;s4;s3s4;s1;s2;s3;s5;s5;s5;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.5,2.0426,0;

Duplicates ChEBI193616

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193616.sdf

Formula	C₅H₇N
MW	81.12
InChIKey	TVCXVUHHCUYLGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	0.99
logP	1.3231
PSA	15.79
MR	25.7587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.6108
PM7_Total_Energy_ev	-894.55331
PM7_Electronic_Energy_ev	-3638.50384
PM7_Dipole_Debye	2.62241
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	1.243
PM7_COSMO_Area_square_ang	123.64
PM7_COSMO_Volue_cubic_ang	110.94
PM7_Electron_Affinity_ev	-1.243
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	9.982
PM7_Global_Hardness_ev	4.991
PM7_Global_Softness_ev	0.2003606491685033
PM7_Chemical_Potential_ev	-3.748
PM7_Electronigativity_ev	3.748
PM7_Back_Donation_Energy_ev	-1.24775
PM7_Electrophilicity_ev	1.4072835103185735
OPENEYE_Name	2-methyl-1~{H}-pyrrole
SMILES	c1cc([nH]c1)C
Canonical_SMILES	Cc1ccc[nH]1
InChI	1/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
InChI_3D	1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
AuxInfo	1/0/N:5,1,2,3,4,6/rA:13nCCCCCNHHHHHHH/rB:s1;d1;d2;s4;s3s4;s1;s2;s3;s5;s5;s5;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.5,2.0426,0;
Duplicates	ChEBI193616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193616.sdf