CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193593_p7 (106913)

Formula C₁₂H₂₈N

MW 186.36

InChIKey JRBPAEWTRLWTQC-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 10

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 3.1492

PSA 27.64

MR 63.7631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.12907

PM7_Total_Energy_ev -2032.90166

PM7_Electronic_Energy_ev -13010.28537

PM7_Dipole_Debye 32.88223

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.445

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 293.73

PM7_COSMO_Volue_cubic_ang 293.35

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 12.445

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 8.067619428265779

OPENEYE_Name dodecylammonium

SMILES CCCCCCCCCCCC[NH3+]

Canonical_SMILES CCCCCCCCCCCC[NH3+]

InChI 1/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3/p+1/fC12H28N/h13H/q+1

InChI_3D 1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:41nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,3.5,0;-6,4.5,0;-7,3.5,0;-7,4.5,0;-8,3.5,0;-8,4.5,0;-8.5,4,0;

Duplicates ChEBI193593_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193593_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193593_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193593_p7.sdf

Formula	C₁₂H₂₈N
MW	186.36
InChIKey	JRBPAEWTRLWTQC-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	10
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	3.1492
PSA	27.64
MR	63.7631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.12907
PM7_Total_Energy_ev	-2032.90166
PM7_Electronic_Energy_ev	-13010.28537
PM7_Dipole_Debye	32.88223
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.445
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	293.73
PM7_COSMO_Volue_cubic_ang	293.35
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	12.445
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	8.067619428265779
OPENEYE_Name	dodecylammonium
SMILES	CCCCCCCCCCCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCC[NH3+]
InChI	1/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3/p+1/fC12H28N/h13H/q+1
InChI_3D	1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/F:m/rA:41nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,3.5,0;-6,4.5,0;-7,3.5,0;-7,4.5,0;-8,3.5,0;-8,4.5,0;-8.5,4,0;
Duplicates	ChEBI193593_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193593_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193593_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193593_p7.sdf