CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38420_p7 (12322)

Formula C₇H₁₄N

MW 112.19

InChIKey SBYHFKPVCBCYGV-HXOODONRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

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 1.13

logP 1.2542

PSA 4.44

MR 39.3087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.88547

PM7_Total_Energy_ev -1228.80066

PM7_Electronic_Energy_ev -6961.3131

PM7_Dipole_Debye 3.68002

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -15.762

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 153.09

PM7_COSMO_Volue_cubic_ang 156.89

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 15.762

PM7_Energy_Gap_ev 11.927

PM7_Global_Hardness_ev 5.9635

PM7_Global_Softness_ev 0.16768676113020878

PM7_Chemical_Potential_ev -9.7985

PM7_Electronigativity_ev 9.7985

PM7_Back_Donation_Energy_ev -1.490875

PM7_Electrophilicity_ev 8.049853462731617

OPENEYE_Name quinuclidin-1-ium

SMILES C1C[NH+]2CCC1CC2

Canonical_SMILES C1C[N@@H+]2CC[C@H]1CC2

InChI 1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/p+1/fC7H14N/h8H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3)(4,5,6)/F:m/E:m/rA:22nCCCCCCCN+HHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/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;-.7521,2.6473,0;

Duplicates ChEBI38420_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p7.sdf

Formula	C₇H₁₄N
MW	112.19
InChIKey	SBYHFKPVCBCYGV-HXOODONRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
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	1.13
logP	1.2542
PSA	4.44
MR	39.3087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.88547
PM7_Total_Energy_ev	-1228.80066
PM7_Electronic_Energy_ev	-6961.3131
PM7_Dipole_Debye	3.68002
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-15.762
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	153.09
PM7_COSMO_Volue_cubic_ang	156.89
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	15.762
PM7_Energy_Gap_ev	11.927
PM7_Global_Hardness_ev	5.9635
PM7_Global_Softness_ev	0.16768676113020878
PM7_Chemical_Potential_ev	-9.7985
PM7_Electronigativity_ev	9.7985
PM7_Back_Donation_Energy_ev	-1.490875
PM7_Electrophilicity_ev	8.049853462731617
OPENEYE_Name	quinuclidin-1-ium
SMILES	C1C[NH+]2CCC1CC2
Canonical_SMILES	C1C[N@@H+]2CC[C@H]1CC2
InChI	1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/p+1/fC7H14N/h8H/q+1
InChI_3D	1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3)(4,5,6)/F:m/E:m/rA:22nCCCCCCCN+HHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/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;-.7521,2.6473,0;
Duplicates	ChEBI38420_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38420_p7.sdf