CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104845_p7 (5044)

Formula C₁₈H₄₁N₃O

MW 315.54

InChIKey YKFORZPFABJQKU-NTSGKTJJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 13

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 0

XLogP3 0

XLogP 4.75

logP 2.4371

PSA 84.38

MR 99.5719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.14919

PM7_Total_Energy_ev -3605.09448

PM7_Electronic_Energy_ev -30252.08164

PM7_Dipole_Debye 31.27403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.147

PM7_LUMO_Energy_ev -6.317

PM7_COSMO_Area_square_ang 414.57

PM7_COSMO_Volue_cubic_ang 476.1

PM7_Electron_Affinity_ev 6.317

PM7_Ionization_Energy_ev 14.147

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -10.232

PM7_Electronigativity_ev 10.232

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 13.370858748403576

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

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

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

InChI 1/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/p+2/fC18H41N3O/h19-21H/q+2

InChI_3D 1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/p+2/t17-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,1,19,20,21,22/F:m/rA:63cCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s11;s12;s12;s14;s13;s1s15;s16;s18;s1s17;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;s19;s19;s20;s20;s21;s19;s20;/rC:;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;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;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 CHEMBL104845_p7;CHEMBL197748_s0_p7;CHEMBL422780_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p7.sdf

Formula	C₁₈H₄₁N₃O
MW	315.54
InChIKey	YKFORZPFABJQKU-NTSGKTJJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	13
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	0
XLogP3	0
XLogP	4.75
logP	2.4371
PSA	84.38
MR	99.5719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.14919
PM7_Total_Energy_ev	-3605.09448
PM7_Electronic_Energy_ev	-30252.08164
PM7_Dipole_Debye	31.27403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.147
PM7_LUMO_Energy_ev	-6.317
PM7_COSMO_Area_square_ang	414.57
PM7_COSMO_Volue_cubic_ang	476.1
PM7_Electron_Affinity_ev	6.317
PM7_Ionization_Energy_ev	14.147
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-10.232
PM7_Electronigativity_ev	10.232
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	13.370858748403576
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-(dodecylamino)-6-oxo-hexyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCCC[NH3+])[NH3+]
InChI	1/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/p+2/fC18H41N3O/h19-21H/q+2
InChI_3D	1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/p+2/t17-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,1,19,20,21,22/F:m/rA:63cCCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s11;s12;s12;s14;s13;s1s15;s16;s18;s1s17;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;s19;s19;s20;s20;s21;s19;s20;/rC:;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;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;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	CHEMBL104845_p7;CHEMBL197748_s0_p7;CHEMBL422780_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p7.sdf