CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100474_p7 (492)

Formula C₁₇H₄₀N₇O₂S

MW 406.61

InChIKey VPOBCEOCQCNLBJ-CYMNDTLONA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 10

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 -0.75

logP 0.7514

PSA 203.64

MR 115.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 440.44139

PM7_Total_Energy_ev -4676.52437

PM7_Electronic_Energy_ev -36114.47298

PM7_Dipole_Debye 44.49106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.044

PM7_LUMO_Energy_ev -8.04

PM7_COSMO_Area_square_ang 505.37

PM7_COSMO_Volue_cubic_ang 536.02

PM7_Electron_Affinity_ev 8.04

PM7_Ionization_Energy_ev 14.044

PM7_Energy_Gap_ev 6.004

PM7_Global_Hardness_ev 3.002

PM7_Global_Softness_ev 0.3331112591605596

PM7_Chemical_Potential_ev -11.042

PM7_Electronigativity_ev 11.042

PM7_Back_Donation_Energy_ev -0.7505

PM7_Electrophilicity_ev 20.307422385076617

OPENEYE_Name 3-azaniumylpropyl-[4-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethyl]sulfanylcarbonylamino]butyl]ammonium

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

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

InChI 1/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)/p+3/fC17H40N7O2S/h18,21-24H,19-20H2/q+3

InChI_3D 1S/C17H38N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21,23H,1-14,18-20H2,(H,22,25)(H,24,26)/p+2

AuxInfo 1/1/N:6,5,8,7,10,9,11,16,15,17,13,12,14,4,1,2,3,21,19,20,24,22,18,23,25,26,27/E:(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCN+NNN+NNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;d2s12;s2;s2;s16;s1s13;s3s14;s15s17;d1;d3;s3s4;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:;-8,0,0;-.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;0,-5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-6.5,.866,0;-1.5,.866,0;-.5,-4.3301,0;1,-6.9282,0;3,-10.3923,0;2,-8.6603,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;3.5,-11.2583,0;-.5,.866,0;-1,-3.4641,0;1.5,-7.7942,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;2.067,-9.7763,0;2.933,-9.2763,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;3.433,-10.1423,0;2.567,-10.6423,0;1.567,-8.9103,0;2.433,-8.4103,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;3.933,-11.0083,0;3.067,-11.5083,0;-.25,1.299,0;-1.5,-3.4641,0;1.933,-7.5442,0;-7.75,1.299,0;3.75,-11.6913,0;1.067,-8.0442,0;

Duplicates CHEMBL100474_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.sdf

Formula	C₁₇H₄₀N₇O₂S
MW	406.61
InChIKey	VPOBCEOCQCNLBJ-CYMNDTLONA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	10
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	-0.75
logP	0.7514
PSA	203.64
MR	115.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	440.44139
PM7_Total_Energy_ev	-4676.52437
PM7_Electronic_Energy_ev	-36114.47298
PM7_Dipole_Debye	44.49106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.044
PM7_LUMO_Energy_ev	-8.04
PM7_COSMO_Area_square_ang	505.37
PM7_COSMO_Volue_cubic_ang	536.02
PM7_Electron_Affinity_ev	8.04
PM7_Ionization_Energy_ev	14.044
PM7_Energy_Gap_ev	6.004
PM7_Global_Hardness_ev	3.002
PM7_Global_Softness_ev	0.3331112591605596
PM7_Chemical_Potential_ev	-11.042
PM7_Electronigativity_ev	11.042
PM7_Back_Donation_Energy_ev	-0.7505
PM7_Electrophilicity_ev	20.307422385076617
OPENEYE_Name	3-azaniumylpropyl-[4-[[2-[6-(diaminomethyleneammonio)hexylamino]-2-oxo-ethyl]sulfanylcarbonylamino]butyl]ammonium
SMILES	C(=O)(CSC(=O)NCCCC[NH2+]CCC[NH3+])NCCCCCC[NH+]=C(N)N
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)SCC(=O)NCCCCCC[NH]=C(N)N
InChI	1/C17H37N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23)/p+3/fC17H40N7O2S/h18,21-24H,19-20H2/q+3
InChI_3D	1S/C17H38N7O2S/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20/h21,23H,1-14,18-20H2,(H,22,25)(H,24,26)/p+2
AuxInfo	1/1/N:6,5,8,7,10,9,11,16,15,17,13,12,14,4,1,2,3,21,19,20,24,22,18,23,25,26,27/E:(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCN+NNN+NNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;d2s12;s2;s2;s16;s1s13;s3s14;s15s17;d1;d3;s3s4;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:;-8,0,0;-.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;0,-5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;-6.5,.866,0;-1.5,.866,0;-.5,-4.3301,0;1,-6.9282,0;3,-10.3923,0;2,-8.6603,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;3.5,-11.2583,0;-.5,.866,0;-1,-3.4641,0;1.5,-7.7942,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;2.067,-9.7763,0;2.933,-9.2763,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;3.433,-10.1423,0;2.567,-10.6423,0;1.567,-8.9103,0;2.433,-8.4103,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;3.933,-11.0083,0;3.067,-11.5083,0;-.25,1.299,0;-1.5,-3.4641,0;1.933,-7.5442,0;-7.75,1.299,0;3.75,-11.6913,0;1.067,-8.0442,0;
Duplicates	CHEMBL100474_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100474_p7.sdf