CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36653 (11929)

Formula C₇H₇N

MW 105.14

InChIKey ODMMNALOCMNQJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.5149

PSA 4.93

MR 33.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.0267

PM7_Total_Energy_ev -1138.97998

PM7_Electronic_Energy_ev -5273.8275

PM7_Dipole_Debye 2.14902

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 141.8

PM7_COSMO_Volue_cubic_ang 134.12

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.234275346400811

OPENEYE_Name 1~{H}-pyrrolizine

SMILES c1cc2n(c1)C=CC2

Canonical_SMILES C1=Cn2c(C1)ccc2

InChI 1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2

InChI_3D 1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2

AuxInfo 1/0/N:1,5,2,7,3,6,4,8/rA:15nCCCCCCCNHHHHHHH/rB:s1;d1;d2;;d5;s4s5;s3s4s6;s1;s2;s3;s5;s6;s7;s7;/rC:;.5841,.8125,0;.5923,-.8064,0;1.5372,.508,0;3.079,.0148,0;2.4945,-.7973,0;2.4872,.8214,0;1.5417,-.4924,0;-.5,-.0026,0;.4272,1.2873,0;.4403,-1.2827,0;3.579,.0171,0;2.6511,-1.2721,0;2.2818,1.2772,0;2.9191,1.0734,0;

Duplicates ChEBI36653

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36653.sdf

Formula	C₇H₇N
MW	105.14
InChIKey	ODMMNALOCMNQJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.5149
PSA	4.93
MR	33.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.0267
PM7_Total_Energy_ev	-1138.97998
PM7_Electronic_Energy_ev	-5273.8275
PM7_Dipole_Debye	2.14902
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	141.8
PM7_COSMO_Volue_cubic_ang	134.12
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.234275346400811
OPENEYE_Name	1~{H}-pyrrolizine
SMILES	c1cc2n(c1)C=CC2
Canonical_SMILES	C1=Cn2c(C1)ccc2
InChI	1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2
InChI_3D	1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2
AuxInfo	1/0/N:1,5,2,7,3,6,4,8/rA:15nCCCCCCCNHHHHHHH/rB:s1;d1;d2;;d5;s4s5;s3s4s6;s1;s2;s3;s5;s6;s7;s7;/rC:;.5841,.8125,0;.5923,-.8064,0;1.5372,.508,0;3.079,.0148,0;2.4945,-.7973,0;2.4872,.8214,0;1.5417,-.4924,0;-.5,-.0026,0;.4272,1.2873,0;.4403,-1.2827,0;3.579,.0171,0;2.6511,-1.2721,0;2.2818,1.2772,0;2.9191,1.0734,0;
Duplicates	ChEBI36653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36653.sdf