CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100983_s0_p7 (1041)

Formula C₁₇H₃₉FN₇O₂

MW 392.54

InChIKey ZWNUSKPHVGEFLK-DGGBYINBNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.96

logP -0.2371

PSA 178.34

MR 107.974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 373.11708

PM7_Total_Energy_ev -4952.31769

PM7_Electronic_Energy_ev -39782.15006

PM7_Dipole_Debye 16.15689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.894

PM7_LUMO_Energy_ev -7.658

PM7_COSMO_Area_square_ang 471.27

PM7_COSMO_Volue_cubic_ang 503.33

PM7_Electron_Affinity_ev 7.658

PM7_Ionization_Energy_ev 15.894

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -11.776

PM7_Electronigativity_ev 11.776

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 16.837563865954348

OPENEYE_Name 3-azaniumylpropyl-[4-[[(2~{S})-3-[6-(diaminomethyleneammonio)hexylamino]-2-fluoro-3-oxo-propanoyl]amino]butyl]ammonium

SMILES C(=O)(C(C(=O)NCCCC[NH2+]CCC[NH3+])F)NCCCCCC[NH+]=C(N)N

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](C(=O)NCCCCCC[NH]=C(N)N)F

InChI 1/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/p+3/fC17H39FN7O2/h19,22-25H,20-21H2/q+3

InChI_3D 1S/C17H37FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22,25H,1-13,19-21H2,(H,23,26)(H,24,27)/p+2/t14-/m0/s1

AuxInfo 1/1/N:5,4,7,6,9,8,10,15,14,16,12,13,11,17,1,2,3,27,21,19,20,24,22,23,18,25,26/E:(20,21)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCN+NNN+NNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;;s6;s7;s8;s9;s10;s10;s1s2;d3s11;s3;s3;s15;s1s12;s2s13;s14s16;d1;d2;s17;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;s19;s19;s20;s20;s21;s21;s22;s23;s24;s18;s21;s24;/rC:;-1,-1.7321,0;2.5,7.7942,0;1.5,4.3301,0;1,3.4641,0;2,5.1962,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-5.5,-7.7942,0;2.5,6.0622,0;0,1.7321,0;-2.5,-2.5981,0;-4,-5.1962,0;-6,-8.6603,0;-5,-6.9282,0;-.5,-.866,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;-6.5,-9.5263,0;-.5,.866,0;-2,-1.7321,0;-4.5,-6.0622,0;1,0,0;-.5,-2.5981,0;-1.366,-.366,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-5.067,-8.0442,0;-5.933,-7.5442,0;2.933,5.8122,0;2.067,6.3122,0;.433,1.4821,0;-.433,1.9821,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-.067,-1.116,0;3.5,8.6603,0;2.75,9.0933,0;1.25,8.2272,0;1.25,7.3612,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-1,.866,0;-2.25,-1.299,0;-4.933,-5.8122,0;3.5,6.9282,0;-6.75,-9.9593,0;-4.067,-6.3122,0;

Duplicates CHEMBL100983_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p7.sdf

Formula	C₁₇H₃₉FN₇O₂
MW	392.54
InChIKey	ZWNUSKPHVGEFLK-DGGBYINBNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.96
logP	-0.2371
PSA	178.34
MR	107.974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	373.11708
PM7_Total_Energy_ev	-4952.31769
PM7_Electronic_Energy_ev	-39782.15006
PM7_Dipole_Debye	16.15689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.894
PM7_LUMO_Energy_ev	-7.658
PM7_COSMO_Area_square_ang	471.27
PM7_COSMO_Volue_cubic_ang	503.33
PM7_Electron_Affinity_ev	7.658
PM7_Ionization_Energy_ev	15.894
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-11.776
PM7_Electronigativity_ev	11.776
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	16.837563865954348
OPENEYE_Name	3-azaniumylpropyl-[4-[[(2~{S})-3-[6-(diaminomethyleneammonio)hexylamino]-2-fluoro-3-oxo-propanoyl]amino]butyl]ammonium
SMILES	C(=O)(C(C(=O)NCCCC[NH2+]CCC[NH3+])F)NCCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)[C@H](C(=O)NCCCCCC[NH]=C(N)N)F
InChI	1/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/p+3/fC17H39FN7O2/h19,22-25H,20-21H2/q+3
InChI_3D	1S/C17H37FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22,25H,1-13,19-21H2,(H,23,26)(H,24,27)/p+2/t14-/m0/s1
AuxInfo	1/1/N:5,4,7,6,9,8,10,15,14,16,12,13,11,17,1,2,3,27,21,19,20,24,22,23,18,25,26/E:(20,21)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCN+NNN+NNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;;s6;s7;s8;s9;s10;s10;s1s2;d3s11;s3;s3;s15;s1s12;s2s13;s14s16;d1;d2;s17;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;s19;s19;s20;s20;s21;s21;s22;s23;s24;s18;s21;s24;/rC:;-1,-1.7321,0;2.5,7.7942,0;1.5,4.3301,0;1,3.4641,0;2,5.1962,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-5.5,-7.7942,0;2.5,6.0622,0;0,1.7321,0;-2.5,-2.5981,0;-4,-5.1962,0;-6,-8.6603,0;-5,-6.9282,0;-.5,-.866,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;-6.5,-9.5263,0;-.5,.866,0;-2,-1.7321,0;-4.5,-6.0622,0;1,0,0;-.5,-2.5981,0;-1.366,-.366,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-5.067,-8.0442,0;-5.933,-7.5442,0;2.933,5.8122,0;2.067,6.3122,0;.433,1.4821,0;-.433,1.9821,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-.067,-1.116,0;3.5,8.6603,0;2.75,9.0933,0;1.25,8.2272,0;1.25,7.3612,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-1,.866,0;-2.25,-1.299,0;-4.933,-5.8122,0;3.5,6.9282,0;-6.75,-9.9593,0;-4.067,-6.3122,0;
Duplicates	CHEMBL100983_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p7.sdf