CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38420_p0 (12321)

Formula C₇H₁₃N

MW 111.19

InChIKey SBYHFKPVCBCYGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.04

PSA 3.24

MR 38.346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.72453

PM7_Total_Energy_ev -1221.74975

PM7_Electronic_Energy_ev -6727.71895

PM7_Dipole_Debye 1.8093

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev 3.098

PM7_COSMO_Area_square_ang 150.01

PM7_COSMO_Volue_cubic_ang 152.91

PM7_Electron_Affinity_ev -3.098

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 11.997

PM7_Global_Hardness_ev 5.9985

PM7_Global_Softness_ev 0.16670834375260482

PM7_Chemical_Potential_ev -2.9005

PM7_Electronigativity_ev 2.9005

PM7_Back_Donation_Energy_ev -1.499625

PM7_Electrophilicity_ev 0.7012503334166875

OPENEYE_Name quinuclidine

SMILES C1CN2CCC1CC2

Canonical_SMILES C1CN2CC[C@H]1CC2

InChI 1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

InChI_3D 1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(4,5,6)/rA:21nCCCCCCCNHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;

Duplicates ChEBI38420_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p0.sdf

Formula	C₇H₁₃N
MW	111.19
InChIKey	SBYHFKPVCBCYGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.04
PSA	3.24
MR	38.346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.72453
PM7_Total_Energy_ev	-1221.74975
PM7_Electronic_Energy_ev	-6727.71895
PM7_Dipole_Debye	1.8093
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	3.098
PM7_COSMO_Area_square_ang	150.01
PM7_COSMO_Volue_cubic_ang	152.91
PM7_Electron_Affinity_ev	-3.098
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	11.997
PM7_Global_Hardness_ev	5.9985
PM7_Global_Softness_ev	0.16670834375260482
PM7_Chemical_Potential_ev	-2.9005
PM7_Electronigativity_ev	2.9005
PM7_Back_Donation_Energy_ev	-1.499625
PM7_Electrophilicity_ev	0.7012503334166875
OPENEYE_Name	quinuclidine
SMILES	C1CN2CCC1CC2
Canonical_SMILES	C1CN2CC[C@H]1CC2
InChI	1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
InChI_3D	1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3)(4,5,6)/rA:21nCCCCCCCNHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;
Duplicates	ChEBI38420_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p0.sdf