CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107353_p7 (7846)

Formula C₁₆H₃₄N₃O₂

MW 300.46

InChIKey WNVRJUMUPANERF-PIMVQFNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.1634

PSA 85.84

MR 88.9945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.99869

PM7_Total_Energy_ev -3569.04638

PM7_Electronic_Energy_ev -26410.81623

PM7_Dipole_Debye 25.37157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.272

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 392.68

PM7_COSMO_Volue_cubic_ang 429.03

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 12.272

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -8.171

PM7_Electronigativity_ev 8.171

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 8.140117166544746

OPENEYE_Name [2-[[2-(dodecylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

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

Canonical_SMILES CCCCCCCCCCCCNC(=O)CNC(=O)C[NH3+]

InChI 1/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)/p+1/fC16H34N3O2/h17-19H/q+1

InChI_3D 1S/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)/p+1

AuxInfo 1/1/N:3,6,7,8,9,10,11,12,13,14,15,16,4,5,1,2,17,19,18,20,21/F:m/rA:55nCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4;s1s5;s2s16;d1;d2;s3;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;s17;/rC:;.5,2.5981,0;6,13.8564,0;-.5,-.866,0;0,1.7321,0;5.5,12.9904,0;5,12.1244,0;4.5,11.2583,0;4,10.3923,0;3.5,9.5263,0;3,8.6603,0;2.5,7.7942,0;2,6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1,-1.7321,0;-.5,.866,0;0,3.4641,0;1,0,0;1.5,2.5981,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;5.067,13.2404,0;5.933,12.7404,0;4.567,12.3744,0;5.433,11.8744,0;4.933,11.0083,0;4.067,11.5083,0;4.433,10.1423,0;3.567,10.6423,0;3.933,9.2763,0;3.067,9.7763,0;3.433,8.4103,0;2.567,8.9103,0;2.933,7.5442,0;2.067,8.0442,0;2.433,6.6782,0;1.567,7.1782,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-.5,3.4641,0;-1.25,-2.1651,0;

Duplicates CHEMBL107353_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p7.sdf

Formula	C₁₆H₃₄N₃O₂
MW	300.46
InChIKey	WNVRJUMUPANERF-PIMVQFNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.1634
PSA	85.84
MR	88.9945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.99869
PM7_Total_Energy_ev	-3569.04638
PM7_Electronic_Energy_ev	-26410.81623
PM7_Dipole_Debye	25.37157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.272
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	392.68
PM7_COSMO_Volue_cubic_ang	429.03
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	12.272
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-8.171
PM7_Electronigativity_ev	8.171
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	8.140117166544746
OPENEYE_Name	[2-[[2-(dodecylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	C(=O)(C[NH3+])NCC(=O)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)CNC(=O)C[NH3+]
InChI	1/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)/p+1/fC16H34N3O2/h17-19H/q+1
InChI_3D	1S/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)/p+1
AuxInfo	1/1/N:3,6,7,8,9,10,11,12,13,14,15,16,4,5,1,2,17,19,18,20,21/F:m/rA:55nCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4;s1s5;s2s16;d1;d2;s3;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;s17;/rC:;.5,2.5981,0;6,13.8564,0;-.5,-.866,0;0,1.7321,0;5.5,12.9904,0;5,12.1244,0;4.5,11.2583,0;4,10.3923,0;3.5,9.5263,0;3,8.6603,0;2.5,7.7942,0;2,6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1,-1.7321,0;-.5,.866,0;0,3.4641,0;1,0,0;1.5,2.5981,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;5.067,13.2404,0;5.933,12.7404,0;4.567,12.3744,0;5.433,11.8744,0;4.933,11.0083,0;4.067,11.5083,0;4.433,10.1423,0;3.567,10.6423,0;3.933,9.2763,0;3.067,9.7763,0;3.433,8.4103,0;2.567,8.9103,0;2.933,7.5442,0;2.067,8.0442,0;2.433,6.6782,0;1.567,7.1782,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-.5,3.4641,0;-1.25,-2.1651,0;
Duplicates	CHEMBL107353_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p7.sdf