CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100373_p7 (397)

Formula C₁₇H₄₀N₇O₂

MW 374.55

InChIKey NLZRIBFEJLHHGA-DSURTJAYNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

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 -1.71

logP -0.1851

PSA 178.34

MR 107.923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 404.90732

PM7_Total_Energy_ev -4500.6923

PM7_Electronic_Energy_ev -38171.40606

PM7_Dipole_Debye 12.38909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.632

PM7_LUMO_Energy_ev -7.489

PM7_COSMO_Area_square_ang 452.8

PM7_COSMO_Volue_cubic_ang 502.23

PM7_Electron_Affinity_ev 7.489

PM7_Ionization_Energy_ev 16.632

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -12.0605

PM7_Electronigativity_ev 12.0605

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 15.908964262277152

OPENEYE_Name 3-azaniumylpropyl-[5-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethyl]amino]-5-oxo-pentyl]ammonium

SMILES C(=O)(CCCC[NH2+]CCC[NH3+])NCC(=O)NCCCCCC[NH+]=C(N)N

Canonical_SMILES [NH3+]CCC[NH2+]CCCCC(=O)NCC(=O)NCCCCCC[NH]=C(N)N

InChI 1/C17H37N7O2/c18-9-7-11-21-10-6-3-8-15(25)24-14-16(26)22-12-4-1-2-5-13-23-17(19)20/h21H,1-14,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/p+3/fC17H40N7O2/h18,21-24H,19-20H2/q+3

InChI_3D 1S/C17H38N7O2/c18-9-7-11-21-10-6-3-8-15(25)24-14-16(26)22-12-4-1-2-5-13-23-17(19)20/h21,23H,1-14,18-20H2,(H,22,26)(H,24,25)/p+2

AuxInfo 1/1/N:8,7,6,11,9,10,12,4,16,15,17,14,13,5,1,2,3,21,19,20,24,23,18,22,25,26/E:(19,20)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCN+NNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;;s7;s7;s6;s8;;s9;s11;s10;s12;s12;d3s13;s3;s3;s16;s1s5;s2s14;s15s17;d1;d2;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;s19;s19;s20;s20;s21;s21;s22;s23;s24;s18;s21;s24;/rC:;.5,2.5981,0;4.5,9.5263,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;2,6.9282,0;1.5,6.0622,0;2.5,7.7942,0;-1.5,-2.5981,0;1,5.1962,0;-3.5,-6.0622,0;3,8.6603,0;.5,4.3301,0;-2,-3.4641,0;-4,-6.9282,0;-3,-5.1962,0;3.5,9.5263,0;5,10.3923,0;5,8.6603,0;-4.5,-7.7942,0;-.5,.866,0;0,3.4641,0;-2.5,-4.3301,0;1,0,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;1.933,5.8122,0;1.067,6.3122,0;2.067,8.0442,0;2.933,7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,4.9462,0;.567,5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.567,8.9103,0;3.433,8.4103,0;.933,4.0801,0;.067,4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.433,-4.9462,0;-2.567,-5.4462,0;4.75,10.8253,0;5.5,10.3923,0;5.5,8.6603,0;4.75,8.2272,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1,.866,0;-.5,3.4641,0;-2.067,-4.5801,0;3.25,9.9593,0;-4.75,-8.2272,0;-2.933,-4.0801,0;

Duplicates CHEMBL100373_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.sdf

Formula	C₁₇H₄₀N₇O₂
MW	374.55
InChIKey	NLZRIBFEJLHHGA-DSURTJAYNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
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	-1.71
logP	-0.1851
PSA	178.34
MR	107.923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	404.90732
PM7_Total_Energy_ev	-4500.6923
PM7_Electronic_Energy_ev	-38171.40606
PM7_Dipole_Debye	12.38909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.632
PM7_LUMO_Energy_ev	-7.489
PM7_COSMO_Area_square_ang	452.8
PM7_COSMO_Volue_cubic_ang	502.23
PM7_Electron_Affinity_ev	7.489
PM7_Ionization_Energy_ev	16.632
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-12.0605
PM7_Electronigativity_ev	12.0605
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	15.908964262277152
OPENEYE_Name	3-azaniumylpropyl-[5-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethyl]amino]-5-oxo-pentyl]ammonium
SMILES	C(=O)(CCCC[NH2+]CCC[NH3+])NCC(=O)NCCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCC(=O)NCC(=O)NCCCCCC[NH]=C(N)N
InChI	1/C17H37N7O2/c18-9-7-11-21-10-6-3-8-15(25)24-14-16(26)22-12-4-1-2-5-13-23-17(19)20/h21H,1-14,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/p+3/fC17H40N7O2/h18,21-24H,19-20H2/q+3
InChI_3D	1S/C17H38N7O2/c18-9-7-11-21-10-6-3-8-15(25)24-14-16(26)22-12-4-1-2-5-13-23-17(19)20/h21,23H,1-14,18-20H2,(H,22,26)(H,24,25)/p+2
AuxInfo	1/1/N:8,7,6,11,9,10,12,4,16,15,17,14,13,5,1,2,3,21,19,20,24,23,18,22,25,26/E:(19,20)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCN+NNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;;s7;s7;s6;s8;;s9;s11;s10;s12;s12;d3s13;s3;s3;s16;s1s5;s2s14;s15s17;d1;d2;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;s19;s19;s20;s20;s21;s21;s22;s23;s24;s18;s21;s24;/rC:;.5,2.5981,0;4.5,9.5263,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;2,6.9282,0;1.5,6.0622,0;2.5,7.7942,0;-1.5,-2.5981,0;1,5.1962,0;-3.5,-6.0622,0;3,8.6603,0;.5,4.3301,0;-2,-3.4641,0;-4,-6.9282,0;-3,-5.1962,0;3.5,9.5263,0;5,10.3923,0;5,8.6603,0;-4.5,-7.7942,0;-.5,.866,0;0,3.4641,0;-2.5,-4.3301,0;1,0,0;1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;1.933,5.8122,0;1.067,6.3122,0;2.067,8.0442,0;2.933,7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,4.9462,0;.567,5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.567,8.9103,0;3.433,8.4103,0;.933,4.0801,0;.067,4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.433,-4.9462,0;-2.567,-5.4462,0;4.75,10.8253,0;5.5,10.3923,0;5.5,8.6603,0;4.75,8.2272,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1,.866,0;-.5,3.4641,0;-2.067,-4.5801,0;3.25,9.9593,0;-4.75,-8.2272,0;-2.933,-4.0801,0;
Duplicates	CHEMBL100373_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p7.sdf