CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36673 (11937)

Formula C₇H₇N

MW 105.14

InChIKey HHONATOJHSQDPZ-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 1.19

logP 1.5149

PSA 4.93

MR 33.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.87776

PM7_Total_Energy_ev -1138.77026

PM7_Electronic_Energy_ev -5288.00544

PM7_Dipole_Debye 2.54246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 141.12

PM7_COSMO_Volue_cubic_ang 133.23

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.128361265485701

OPENEYE_Name 3~{H}-pyrrolizine

SMILES c1cc2n(c1)CC=C2

Canonical_SMILES C1=Cc2n(C1)ccc2

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

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

AuxInfo 1/0/N:1,6,2,5,3,7,4,8/rA:15nCCCCCCCNHHHHHHH/rB:s1;d1;d2;s4;d5;s6;s3s4s7;s1;s2;s3;s5;s6;s7;s7;/rC:;.5841,.8125,0;.5923,-.8064,0;1.5372,.508,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;1.5417,-.4924,0;-.5,-.0026,0;.4272,1.2873,0;.4403,-1.2827,0;2.6395,1.2976,0;3.579,.0171,0;2.9286,-1.0454,0;2.2932,-1.255,0;

Duplicates ChEBI36673

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36673.sdf

Formula	C₇H₇N
MW	105.14
InChIKey	HHONATOJHSQDPZ-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	1.19
logP	1.5149
PSA	4.93
MR	33.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.87776
PM7_Total_Energy_ev	-1138.77026
PM7_Electronic_Energy_ev	-5288.00544
PM7_Dipole_Debye	2.54246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	141.12
PM7_COSMO_Volue_cubic_ang	133.23
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.128361265485701
OPENEYE_Name	3~{H}-pyrrolizine
SMILES	c1cc2n(c1)CC=C2
Canonical_SMILES	C1=Cc2n(C1)ccc2
InChI	1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2
InChI_3D	1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2
AuxInfo	1/0/N:1,6,2,5,3,7,4,8/rA:15nCCCCCCCNHHHHHHH/rB:s1;d1;d2;s4;d5;s6;s3s4s7;s1;s2;s3;s5;s6;s7;s7;/rC:;.5841,.8125,0;.5923,-.8064,0;1.5372,.508,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;1.5417,-.4924,0;-.5,-.0026,0;.4272,1.2873,0;.4403,-1.2827,0;2.6395,1.2976,0;3.579,.0171,0;2.9286,-1.0454,0;2.2932,-1.255,0;
Duplicates	ChEBI36673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36673.sdf