CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107253_p7 (7726)

Formula C₂₀H₄₅N₃O

MW 343.6

InChIKey URASODKACPTZEY-VUYPXXPSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 3.2173

PSA 84.38

MR 109.186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.04622

PM7_Total_Energy_ev -3905.02027

PM7_Electronic_Energy_ev -33615.63818

PM7_Dipole_Debye 38.0202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.646

PM7_LUMO_Energy_ev -6.312

PM7_COSMO_Area_square_ang 454.43

PM7_COSMO_Volue_cubic_ang 522.32

PM7_Electron_Affinity_ev 6.312

PM7_Ionization_Energy_ev 13.646

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -9.979

PM7_Electronigativity_ev 9.979

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 13.577916689391873

OPENEYE_Name [(5~{S})-5-azaniumyl-6-oxo-6-(tetradecylamino)hexyl]ammonium

SMILES C(=O)(C(CCCC[NH3+])[NH3+])NCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCNC(=O)[C@H](CCCC[NH3+])[NH3+]

InChI 1/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/p+2/fC20H45N3O/h21-23H/q+2

InChI_3D 1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/p+2/t19-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,18,19,20,1,21,22,23,24/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s14;s14;s16;s15;s1s17;s18;s20;s1s19;d1;s2;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;s18;s19;s19;s20;s21;s21;s22;s22;s23;s21;s22;/rC:;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;-2.2321,.134,0;.5,2.5981,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;0,1.7321,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;-.5,.866,0;1,0,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;-2.4821,-.299,0;-1.9821,.567,0;.933,2.3481,0;.067,2.8481,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-1,.866,0;-5.2631,1.884,0;.799,-1.616,0;

Duplicates CHEMBL107253_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p7.sdf

Formula	C₂₀H₄₅N₃O
MW	343.6
InChIKey	URASODKACPTZEY-VUYPXXPSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	3.2173
PSA	84.38
MR	109.186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.04622
PM7_Total_Energy_ev	-3905.02027
PM7_Electronic_Energy_ev	-33615.63818
PM7_Dipole_Debye	38.0202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.646
PM7_LUMO_Energy_ev	-6.312
PM7_COSMO_Area_square_ang	454.43
PM7_COSMO_Volue_cubic_ang	522.32
PM7_Electron_Affinity_ev	6.312
PM7_Ionization_Energy_ev	13.646
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-9.979
PM7_Electronigativity_ev	9.979
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	13.577916689391873
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-oxo-6-(tetradecylamino)hexyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])NCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCNC(=O)[C@H](CCCC[NH3+])[NH3+]
InChI	1/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/p+2/fC20H45N3O/h21-23H/q+2
InChI_3D	1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/p+2/t19-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,18,19,20,1,21,22,23,24/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s14;s14;s16;s15;s1s17;s18;s20;s1s19;d1;s2;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;s18;s19;s19;s20;s21;s21;s22;s22;s23;s21;s22;/rC:;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;-2.2321,.134,0;.5,2.5981,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;0,1.7321,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;-.5,.866,0;1,0,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;-2.4821,-.299,0;-1.9821,.567,0;.933,2.3481,0;.067,2.8481,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-1,.866,0;-5.2631,1.884,0;.799,-1.616,0;
Duplicates	CHEMBL107253_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p7.sdf