CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39017_p7 (12597)

Formula C₇H₁₆N

MW 114.21

InChIKey HTLZVHNRZJPSMI-GGMUOWPHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

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 1.75

logP 1.6443

PSA 4.44

MR 41.4227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.52425

PM7_Total_Energy_ev -1256.19202

PM7_Electronic_Energy_ev -7073.20808

PM7_Dipole_Debye 2.12434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.769

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 167.66

PM7_COSMO_Volue_cubic_ang 169.76

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 15.769

PM7_Energy_Gap_ev 11.944

PM7_Global_Hardness_ev 5.972

PM7_Global_Softness_ev 0.16744809109176156

PM7_Chemical_Potential_ev -9.797

PM7_Electronigativity_ev 9.797

PM7_Back_Donation_Energy_ev -1.493

PM7_Electrophilicity_ev 8.035935113864703

OPENEYE_Name 1-ethylpiperidin-1-ium

SMILES C1CC[NH+](CC1)CC

Canonical_SMILES CC[NH+]1CCCCC1

InChI 1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3/p+1/fC7H16N/h8H/q+1

InChI_3D 1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3/p+1

AuxInfo 1/1/N:6,7,1,2,3,4,5,8/E:(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates ChEBI39017_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p7.sdf

Formula	C₇H₁₆N
MW	114.21
InChIKey	HTLZVHNRZJPSMI-GGMUOWPHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
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	1.75
logP	1.6443
PSA	4.44
MR	41.4227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.52425
PM7_Total_Energy_ev	-1256.19202
PM7_Electronic_Energy_ev	-7073.20808
PM7_Dipole_Debye	2.12434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.769
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	167.66
PM7_COSMO_Volue_cubic_ang	169.76
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	15.769
PM7_Energy_Gap_ev	11.944
PM7_Global_Hardness_ev	5.972
PM7_Global_Softness_ev	0.16744809109176156
PM7_Chemical_Potential_ev	-9.797
PM7_Electronigativity_ev	9.797
PM7_Back_Donation_Energy_ev	-1.493
PM7_Electrophilicity_ev	8.035935113864703
OPENEYE_Name	1-ethylpiperidin-1-ium
SMILES	C1CC[NH+](CC1)CC
Canonical_SMILES	CC[NH+]1CCCCC1
InChI	1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3/p+1/fC7H16N/h8H/q+1
InChI_3D	1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3/p+1
AuxInfo	1/1/N:6,7,1,2,3,4,5,8/E:(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	ChEBI39017_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39017_p7.sdf