CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106687_p7 (7080)

Formula C₂₂H₄₉N₃O

MW 371.65

InChIKey LWEXAPVESMZHFG-BMWXIYRPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 21

Unbranched_Chain 17

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 6.72

logP 3.9975

PSA 84.38

MR 118.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.01162

PM7_Total_Energy_ev -4204.94367

PM7_Electronic_Energy_ev -36990.64937

PM7_Dipole_Debye 45.82504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.261

PM7_LUMO_Energy_ev -6.312

PM7_COSMO_Area_square_ang 494.86

PM7_COSMO_Volue_cubic_ang 567.23

PM7_Electron_Affinity_ev 6.312

PM7_Ionization_Energy_ev 13.261

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -9.7865

PM7_Electronigativity_ev 9.7865

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 13.782642430565549

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

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

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

InChI 1/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22(26)21(24)18-15-16-19-23/h21H,2-20,23-24H2,1H3,(H,25,26)/p+2/fC22H49N3O/h23-25H/q+2

InChI_3D 1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22(26)21(24)18-15-16-19-23/h21H,2-20,23-24H2,1H3,(H,25,26)/p+2/t21-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,20,21,22,1,23,24,25,26/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;s15;s16;s16;s18;s17;s1s19;s20;s22;s1s21;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;s20;s21;s21;s22;s23;s23;s24;s24;s25;s23;s24;/rC:;7.5,14.7224,0;7,13.8564,0;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;7.933,14.4724,0;7.067,14.9724,0;7.75,15.1554,0;6.567,14.1064,0;7.433,13.6064,0;6.067,13.2404,0;6.933,12.7404,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;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 CHEMBL106687_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106687_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106687_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106687_p7.sdf

Formula	C₂₂H₄₉N₃O
MW	371.65
InChIKey	LWEXAPVESMZHFG-BMWXIYRPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	21
Unbranched_Chain	17
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	6.72
logP	3.9975
PSA	84.38
MR	118.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.01162
PM7_Total_Energy_ev	-4204.94367
PM7_Electronic_Energy_ev	-36990.64937
PM7_Dipole_Debye	45.82504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.261
PM7_LUMO_Energy_ev	-6.312
PM7_COSMO_Area_square_ang	494.86
PM7_COSMO_Volue_cubic_ang	567.23
PM7_Electron_Affinity_ev	6.312
PM7_Ionization_Energy_ev	13.261
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-9.7865
PM7_Electronigativity_ev	9.7865
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	13.782642430565549
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-(hexadecylamino)-6-oxo-hexyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])NCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCNC(=O)[C@H](CCCC[NH3+])[NH3+]
InChI	1/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22(26)21(24)18-15-16-19-23/h21H,2-20,23-24H2,1H3,(H,25,26)/p+2/fC22H49N3O/h23-25H/q+2
InChI_3D	1S/C22H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22(26)21(24)18-15-16-19-23/h21H,2-20,23-24H2,1H3,(H,25,26)/p+2/t21-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,20,21,22,1,23,24,25,26/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;s15;s16;s16;s18;s17;s1s19;s20;s22;s1s21;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;s20;s21;s21;s22;s23;s23;s24;s24;s25;s23;s24;/rC:;7.5,14.7224,0;7,13.8564,0;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;7.933,14.4724,0;7.067,14.9724,0;7.75,15.1554,0;6.567,14.1064,0;7.433,13.6064,0;6.067,13.2404,0;6.933,12.7404,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;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	CHEMBL106687_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106687_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106687_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106687_p7.sdf