CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28322_p7 (8152)

Formula C₈H₁₈N

MW 128.24

InChIKey NDNUANOUGZGEPO-UJHXWPEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.4716

PSA 16.61

MR 46.1354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.46959

PM7_Total_Energy_ev -1406.28006

PM7_Electronic_Energy_ev -8293.8697

PM7_Dipole_Debye 3.82381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.232

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 187.99

PM7_COSMO_Volue_cubic_ang 191.85

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 15.232

PM7_Energy_Gap_ev 11.621

PM7_Global_Hardness_ev 5.8105

PM7_Global_Softness_ev 0.17210222872386197

PM7_Chemical_Potential_ev -9.4215

PM7_Electronigativity_ev 9.4215

PM7_Back_Donation_Energy_ev -1.452625

PM7_Electrophilicity_ev 7.638298102572929

OPENEYE_Name (2~{S})-2-propylpiperidin-1-ium

SMILES C1CC[NH2+]C(C1)CCC

Canonical_SMILES CCC[C@H]1CCCC[NH2+]1

InChI 1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/fC8H18N/h9H/q+1

InChI_3D 1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:6,8,1,2,7,3,4,5,9/F:m/rA:27cCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s6s7;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;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;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.2874,3.9103,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI28322_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p7.sdf

Formula	C₈H₁₈N
MW	128.24
InChIKey	NDNUANOUGZGEPO-UJHXWPEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.4716
PSA	16.61
MR	46.1354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.46959
PM7_Total_Energy_ev	-1406.28006
PM7_Electronic_Energy_ev	-8293.8697
PM7_Dipole_Debye	3.82381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.232
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	187.99
PM7_COSMO_Volue_cubic_ang	191.85
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	15.232
PM7_Energy_Gap_ev	11.621
PM7_Global_Hardness_ev	5.8105
PM7_Global_Softness_ev	0.17210222872386197
PM7_Chemical_Potential_ev	-9.4215
PM7_Electronigativity_ev	9.4215
PM7_Back_Donation_Energy_ev	-1.452625
PM7_Electrophilicity_ev	7.638298102572929
OPENEYE_Name	(2~{S})-2-propylpiperidin-1-ium
SMILES	C1CC[NH2+]C(C1)CCC
Canonical_SMILES	CCC[C@H]1CCCC[NH2+]1
InChI	1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/fC8H18N/h9H/q+1
InChI_3D	1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,8,1,2,7,3,4,5,9/F:m/rA:27cCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s6s7;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;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;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.2874,3.9103,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI28322_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p7.sdf