CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104511_s0_p7 (4691)

Formula C₁₆H₃₇N₃O

MW 287.49

InChIKey MWVJJIKRNDFWNE-SEHDBNHTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

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 3.76

logP 1.6569

PSA 84.38

MR 89.9579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.28595

PM7_Total_Energy_ev -3304.14388

PM7_Electronic_Energy_ev -25067.10224

PM7_Dipole_Debye 50.43148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.453

PM7_LUMO_Energy_ev -7.617

PM7_COSMO_Area_square_ang 397.18

PM7_COSMO_Volue_cubic_ang 424.38

PM7_Electron_Affinity_ev 7.617

PM7_Ionization_Energy_ev 13.453

PM7_Energy_Gap_ev 5.836

PM7_Global_Hardness_ev 2.918

PM7_Global_Softness_ev 0.3427004797806717

PM7_Chemical_Potential_ev -10.535

PM7_Electronigativity_ev 10.535

PM7_Back_Donation_Energy_ev -0.7295

PM7_Electrophilicity_ev 19.01751627827279

OPENEYE_Name [(3~{S})-3-azaniumyl-4-(dodecylamino)-4-oxo-butyl]ammonium

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

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

InChI 1/C16H35N3O/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(20)15(18)12-13-17/h15H,2-14,17-18H2,1H3,(H,19,20)/p+2/fC16H37N3O/h17-19H/q+2

InChI_3D 1S/C16H35N3O/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(20)15(18)12-13-17/h15H,2-14,17-18H2,1H3,(H,19,20)/p+2/t15-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,1,17,18,19,20/F:m/rA:57cCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s1s13;s15;s16;s1s14;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;s17;s17;s18;s18;s19;s17;s18;/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;.366,-1.366,0;0,1.7321,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-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;.116,-1.799,0;.616,-.933,0;.433,1.4821,0;-.433,1.9821,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;2.5311,-2.616,0;-1.799,-.116,0;

Duplicates CHEMBL104511_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104511_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104511_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104511_s0_p7.sdf

Formula	C₁₆H₃₇N₃O
MW	287.49
InChIKey	MWVJJIKRNDFWNE-SEHDBNHTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
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	3.76
logP	1.6569
PSA	84.38
MR	89.9579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.28595
PM7_Total_Energy_ev	-3304.14388
PM7_Electronic_Energy_ev	-25067.10224
PM7_Dipole_Debye	50.43148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.453
PM7_LUMO_Energy_ev	-7.617
PM7_COSMO_Area_square_ang	397.18
PM7_COSMO_Volue_cubic_ang	424.38
PM7_Electron_Affinity_ev	7.617
PM7_Ionization_Energy_ev	13.453
PM7_Energy_Gap_ev	5.836
PM7_Global_Hardness_ev	2.918
PM7_Global_Softness_ev	0.3427004797806717
PM7_Chemical_Potential_ev	-10.535
PM7_Electronigativity_ev	10.535
PM7_Back_Donation_Energy_ev	-0.7295
PM7_Electrophilicity_ev	19.01751627827279
OPENEYE_Name	[(3~{S})-3-azaniumyl-4-(dodecylamino)-4-oxo-butyl]ammonium
SMILES	C(=O)(C(CC[NH3+])[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CC[NH3+])[NH3+]
InChI	1/C16H35N3O/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(20)15(18)12-13-17/h15H,2-14,17-18H2,1H3,(H,19,20)/p+2/fC16H37N3O/h17-19H/q+2
InChI_3D	1S/C16H35N3O/c1-2-3-4-5-6-7-8-9-10-11-14-19-16(20)15(18)12-13-17/h15H,2-14,17-18H2,1H3,(H,19,20)/p+2/t15-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,1,17,18,19,20/F:m/rA:57cCCCCCCCCCCCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s1s13;s15;s16;s1s14;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;s17;s17;s18;s18;s19;s17;s18;/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;.366,-1.366,0;0,1.7321,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-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;.116,-1.799,0;.616,-.933,0;.433,1.4821,0;-.433,1.9821,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;2.5311,-2.616,0;-1.799,-.116,0;
Duplicates	CHEMBL104511_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104511_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104511_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104511_s0_p7.sdf