CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109014_s0_p7 (9660)

Formula C₁₆H₃₉N₃

MW 273.5

InChIKey CAJDFPMKGMISQB-KDQPNYRGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 2.1303

PSA 70.27

MR 89.7579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 299.63452

PM7_Total_Energy_ev -3035.91436

PM7_Electronic_Energy_ev -22575.86862

PM7_Dipole_Debye 57.07146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.3

PM7_LUMO_Energy_ev -6.718

PM7_COSMO_Area_square_ang 403.25

PM7_COSMO_Volue_cubic_ang 417.23

PM7_Electron_Affinity_ev 6.718

PM7_Ionization_Energy_ev 13.3

PM7_Energy_Gap_ev 6.582

PM7_Global_Hardness_ev 3.291

PM7_Global_Softness_ev 0.3038590094196293

PM7_Chemical_Potential_ev -10.009

PM7_Electronigativity_ev 10.009

PM7_Back_Donation_Energy_ev -0.82275

PM7_Electrophilicity_ev 15.220310088119113

OPENEYE_Name [(2~{R})-2-amino-4-azaniumyl-butyl]-dodecyl-ammonium

SMILES CCCCCCCCCCCC[NH2+]CC(CC[NH3+])N

Canonical_SMILES CCCCCCCCCCCC[NH2+]C[C@@H](CC[NH3+])N

InChI 1/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-16(18)12-13-17/h16,19H,2-15,17-18H2,1H3/p+2/fC16H39N3/h17,19H/q+2

InChI_3D 1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-16(18)12-13-17/h16,19H,2-15,17-18H2,1H3/p+2/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,19/F:m/rA:58cCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s11;s12;;s12s15;s14;s16;s13s15;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;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s17;s19;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;0,9,0;-1,9,0;-6,9,0;-2,9,0;-7,9,0;-4,9,0;-5,9,0;-8,9,0;-5,8,0;-3,9,0;.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;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;.5,8,0;-.5,8,0;0,9.5,0;.5,9,0;-1,9.5,0;-1,8.5,0;-6,8.5,0;-6,9.5,0;-2,9.5,0;-2,8.5,0;-7,9.5,0;-7,8.5,0;-4,8.5,0;-4,9.5,0;-5,9.5,0;-8,9.5,0;-8,8.5,0;-5.433,7.75,0;-4.567,7.75,0;-3,9.5,0;-8.5,9,0;-3,8.5,0;

Duplicates CHEMBL109014_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109014_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109014_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109014_s0_p7.sdf

Formula	C₁₆H₃₉N₃
MW	273.5
InChIKey	CAJDFPMKGMISQB-KDQPNYRGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	2.1303
PSA	70.27
MR	89.7579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	299.63452
PM7_Total_Energy_ev	-3035.91436
PM7_Electronic_Energy_ev	-22575.86862
PM7_Dipole_Debye	57.07146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.3
PM7_LUMO_Energy_ev	-6.718
PM7_COSMO_Area_square_ang	403.25
PM7_COSMO_Volue_cubic_ang	417.23
PM7_Electron_Affinity_ev	6.718
PM7_Ionization_Energy_ev	13.3
PM7_Energy_Gap_ev	6.582
PM7_Global_Hardness_ev	3.291
PM7_Global_Softness_ev	0.3038590094196293
PM7_Chemical_Potential_ev	-10.009
PM7_Electronigativity_ev	10.009
PM7_Back_Donation_Energy_ev	-0.82275
PM7_Electrophilicity_ev	15.220310088119113
OPENEYE_Name	[(2~{R})-2-amino-4-azaniumyl-butyl]-dodecyl-ammonium
SMILES	CCCCCCCCCCCC[NH2+]CC(CC[NH3+])N
Canonical_SMILES	CCCCCCCCCCCC[NH2+]C[C@@H](CC[NH3+])N
InChI	1/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-16(18)12-13-17/h16,19H,2-15,17-18H2,1H3/p+2/fC16H39N3/h17,19H/q+2
InChI_3D	1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-16(18)12-13-17/h16,19H,2-15,17-18H2,1H3/p+2/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,19/F:m/rA:58cCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s11;s12;;s12s15;s14;s16;s13s15;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;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s17;s19;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;0,9,0;-1,9,0;-6,9,0;-2,9,0;-7,9,0;-4,9,0;-5,9,0;-8,9,0;-5,8,0;-3,9,0;.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;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;.5,8,0;-.5,8,0;0,9.5,0;.5,9,0;-1,9.5,0;-1,8.5,0;-6,8.5,0;-6,9.5,0;-2,9.5,0;-2,8.5,0;-7,9.5,0;-7,8.5,0;-4,8.5,0;-4,9.5,0;-5,9.5,0;-8,9.5,0;-8,8.5,0;-5.433,7.75,0;-4.567,7.75,0;-3,9.5,0;-8.5,9,0;-3,8.5,0;
Duplicates	CHEMBL109014_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109014_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109014_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109014_s0_p7.sdf