CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106881_s0_p7 (7305)

Formula C₁₈H₄₃N₃

MW 301.56

InChIKey IPMUJTQGCGQSBU-ULHHTHJENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 17

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 1

XLogP3 0

XLogP 5.24

logP 2.9105

PSA 70.27

MR 99.3719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.75318

PM7_Total_Energy_ev -3336.55484

PM7_Electronic_Energy_ev -26564.3289

PM7_Dipole_Debye 43.89616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.448

PM7_LUMO_Energy_ev -6.085

PM7_COSMO_Area_square_ang 441.39

PM7_COSMO_Volue_cubic_ang 459.3

PM7_Electron_Affinity_ev 6.085

PM7_Ionization_Energy_ev 13.448

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -9.7665

PM7_Electronigativity_ev 9.7665

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 12.954573169903572

OPENEYE_Name [(2~{S})-2-amino-6-azaniumyl-hexyl]-dodecyl-ammonium

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

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

InChI 1/C18H41N3/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-18(20)14-11-12-15-19/h18,21H,2-17,19-20H2,1H3/p+2/fC18H43N3/h19,21H/q+2

InChI_3D 1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-18(20)14-11-12-15-19/h18,21H,2-17,19-20H2,1H3/p+2/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,18,19,20,21/F:m/rA:64cCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;;s10;s11;s11;s13;s12;;s14s17;s15;s18;s16s17;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;s16;s17;s17;s18;s19;s19;s20;s20;s21;s19;s21;/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;-7,9,0;-1,9,0;-8,9,0;-6,9,0;-9,9,0;-2,9,0;-4,9,0;-5,9,0;-10,9,0;-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;-7,8.5,0;-7,9.5,0;-1,9.5,0;-1,8.5,0;-8,9.5,0;-8,8.5,0;-6,8.5,0;-6,9.5,0;-9,9.5,0;-9,8.5,0;-2,9.5,0;-2,8.5,0;-4,8.5,0;-4,9.5,0;-5,9.5,0;-10,9.5,0;-10,8.5,0;-5.433,7.75,0;-4.567,7.75,0;-3,9.5,0;-10.5,9,0;-3,8.5,0;

Duplicates CHEMBL106881_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106881_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106881_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106881_s0_p7.sdf

Formula	C₁₈H₄₃N₃
MW	301.56
InChIKey	IPMUJTQGCGQSBU-ULHHTHJENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	17
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	1
XLogP3	0
XLogP	5.24
logP	2.9105
PSA	70.27
MR	99.3719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.75318
PM7_Total_Energy_ev	-3336.55484
PM7_Electronic_Energy_ev	-26564.3289
PM7_Dipole_Debye	43.89616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.448
PM7_LUMO_Energy_ev	-6.085
PM7_COSMO_Area_square_ang	441.39
PM7_COSMO_Volue_cubic_ang	459.3
PM7_Electron_Affinity_ev	6.085
PM7_Ionization_Energy_ev	13.448
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-9.7665
PM7_Electronigativity_ev	9.7665
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	12.954573169903572
OPENEYE_Name	[(2~{S})-2-amino-6-azaniumyl-hexyl]-dodecyl-ammonium
SMILES	CCCCCCCCCCCC[NH2+]CC(CCCC[NH3+])N
Canonical_SMILES	CCCCCCCCCCCC[NH2+]C[C@H](CCCC[NH3+])N
InChI	1/C18H41N3/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-18(20)14-11-12-15-19/h18,21H,2-17,19-20H2,1H3/p+2/fC18H43N3/h19,21H/q+2
InChI_3D	1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-13-16-21-17-18(20)14-11-12-15-19/h18,21H,2-17,19-20H2,1H3/p+2/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,18,19,20,21/F:m/rA:64cCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;;s10;s11;s11;s13;s12;;s14s17;s15;s18;s16s17;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;s16;s17;s17;s18;s19;s19;s20;s20;s21;s19;s21;/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;-7,9,0;-1,9,0;-8,9,0;-6,9,0;-9,9,0;-2,9,0;-4,9,0;-5,9,0;-10,9,0;-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;-7,8.5,0;-7,9.5,0;-1,9.5,0;-1,8.5,0;-8,9.5,0;-8,8.5,0;-6,8.5,0;-6,9.5,0;-9,9.5,0;-9,8.5,0;-2,9.5,0;-2,8.5,0;-4,8.5,0;-4,9.5,0;-5,9.5,0;-10,9.5,0;-10,8.5,0;-5.433,7.75,0;-4.567,7.75,0;-3,9.5,0;-10.5,9,0;-3,8.5,0;
Duplicates	CHEMBL106881_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106881_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106881_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106881_s0_p7.sdf