CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104831_s0_p7 (5033)

Formula C₁₇H₃₉N₃O

MW 301.51

InChIKey RXXHEJUZBXBJKV-HZKDEMHSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

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 4.25

logP 2.047

PSA 84.38

MR 94.7649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.89812

PM7_Total_Energy_ev -3454.73204

PM7_Electronic_Energy_ev -27995.67055

PM7_Dipole_Debye 34.20691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.999

PM7_LUMO_Energy_ev -6.817

PM7_COSMO_Area_square_ang 400.36

PM7_COSMO_Volue_cubic_ang 452.49

PM7_Electron_Affinity_ev 6.817

PM7_Ionization_Energy_ev 13.999

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -10.408

PM7_Electronigativity_ev 10.408

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 15.083049846839321

OPENEYE_Name [(4~{S})-4-azaniumyl-5-(dodecylamino)-5-oxo-pentyl]ammonium

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

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

InChI 1/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20-17(21)16(19)13-12-14-18/h16H,2-15,18-19H2,1H3,(H,20,21)/p+2/fC17H39N3O/h18-20H/q+2

InChI_3D 1S/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20-17(21)16(19)13-12-14-18/h16H,2-15,18-19H2,1H3,(H,20,21)/p+2/t16-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19,20,21/F:m/rA:60cCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s13;s13;s12;s1s14;s15;s17;s1s16;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;s18;s18;s19;s19;s20;s18;s19;/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;.5,2.5981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.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;.933,2.3481,0;.067,2.8481,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;3.3971,-3.116,0;-1.799,-.116,0;

Duplicates CHEMBL104831_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104831_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104831_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104831_s0_p7.sdf

Formula	C₁₇H₃₉N₃O
MW	301.51
InChIKey	RXXHEJUZBXBJKV-HZKDEMHSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
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	4.25
logP	2.047
PSA	84.38
MR	94.7649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.89812
PM7_Total_Energy_ev	-3454.73204
PM7_Electronic_Energy_ev	-27995.67055
PM7_Dipole_Debye	34.20691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.999
PM7_LUMO_Energy_ev	-6.817
PM7_COSMO_Area_square_ang	400.36
PM7_COSMO_Volue_cubic_ang	452.49
PM7_Electron_Affinity_ev	6.817
PM7_Ionization_Energy_ev	13.999
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-10.408
PM7_Electronigativity_ev	10.408
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	15.083049846839321
OPENEYE_Name	[(4~{S})-4-azaniumyl-5-(dodecylamino)-5-oxo-pentyl]ammonium
SMILES	C(=O)(C(CCC[NH3+])[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCC[NH3+])[NH3+]
InChI	1/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20-17(21)16(19)13-12-14-18/h16H,2-15,18-19H2,1H3,(H,20,21)/p+2/fC17H39N3O/h18-20H/q+2
InChI_3D	1S/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20-17(21)16(19)13-12-14-18/h16H,2-15,18-19H2,1H3,(H,20,21)/p+2/t16-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19,20,21/F:m/rA:60cCCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s13;s13;s12;s1s14;s15;s17;s1s16;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;s18;s18;s19;s19;s20;s18;s19;/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;.5,2.5981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.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;.933,2.3481,0;.067,2.8481,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;3.3971,-3.116,0;-1.799,-.116,0;
Duplicates	CHEMBL104831_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104831_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104831_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104831_s0_p7.sdf