CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38905_p7 (12547)

Formula C₁₂H₂₈N

MW 186.36

InChIKey IMFACGCPASFAPR-LWDUKBMONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

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 4.6

logP 2.2716

PSA 4.44

MR 63.9517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.16448

PM7_Total_Energy_ev -2033.15164

PM7_Electronic_Energy_ev -14953.02281

PM7_Dipole_Debye 4.03882

PM7_Point_Group C3

PM7_HOMO_Energy_ev -14.989

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 261.7

PM7_COSMO_Volue_cubic_ang 301.33

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 14.989

PM7_Energy_Gap_ev 11.414

PM7_Global_Hardness_ev 5.707

PM7_Global_Softness_ev 0.17522340984755563

PM7_Chemical_Potential_ev -9.282

PM7_Electronigativity_ev 9.282

PM7_Back_Donation_Energy_ev -1.42675

PM7_Electrophilicity_ev 7.548232346241458

OPENEYE_Name tributylammonium

SMILES CCCC[NH+](CCCC)CCCC

Canonical_SMILES CCCC[NH+](CCCC)CCCC

InChI 1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3/p+1/fC12H28N/h13H/q+1

InChI_3D 1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;4,4,0;-4,4,0;0,1,0;3,4,0;-3,4,0;0,2,0;2,4,0;-2,4,0;0,3,0;1,4,0;-1,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;4,4.5,0;4,3.5,0;4.5,4,0;-4,4.5,0;-4,3.5,0;-4.5,4,0;-.5,1,0;.5,1,0;3,3.5,0;3,4.5,0;-3,3.5,0;-3,4.5,0;.5,2,0;-.5,2,0;2,3.5,0;2,4.5,0;-2,3.5,0;-2,4.5,0;.5,3,0;-.5,3,0;1,3.5,0;1,4.5,0;-1,3.5,0;-1,4.5,0;0,4.5,0;

Duplicates ChEBI38905_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p7.sdf

Formula	C₁₂H₂₈N
MW	186.36
InChIKey	IMFACGCPASFAPR-LWDUKBMONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
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	4.6
logP	2.2716
PSA	4.44
MR	63.9517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.16448
PM7_Total_Energy_ev	-2033.15164
PM7_Electronic_Energy_ev	-14953.02281
PM7_Dipole_Debye	4.03882
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-14.989
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	261.7
PM7_COSMO_Volue_cubic_ang	301.33
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	14.989
PM7_Energy_Gap_ev	11.414
PM7_Global_Hardness_ev	5.707
PM7_Global_Softness_ev	0.17522340984755563
PM7_Chemical_Potential_ev	-9.282
PM7_Electronigativity_ev	9.282
PM7_Back_Donation_Energy_ev	-1.42675
PM7_Electrophilicity_ev	7.548232346241458
OPENEYE_Name	tributylammonium
SMILES	CCCC[NH+](CCCC)CCCC
Canonical_SMILES	CCCC[NH+](CCCC)CCCC
InChI	1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3/p+1/fC12H28N/h13H/q+1
InChI_3D	1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;4,4,0;-4,4,0;0,1,0;3,4,0;-3,4,0;0,2,0;2,4,0;-2,4,0;0,3,0;1,4,0;-1,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;4,4.5,0;4,3.5,0;4.5,4,0;-4,4.5,0;-4,3.5,0;-4.5,4,0;-.5,1,0;.5,1,0;3,3.5,0;3,4.5,0;-3,3.5,0;-3,4.5,0;.5,2,0;-.5,2,0;2,3.5,0;2,4.5,0;-2,3.5,0;-2,4.5,0;.5,3,0;-.5,3,0;1,3.5,0;1,4.5,0;-1,3.5,0;-1,4.5,0;0,4.5,0;
Duplicates	ChEBI38905_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p7.sdf