CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100373_p0 (396)

Formula C₁₇H₃₇N₇O₂

MW 371.53

InChIKey NLZRIBFEJLHHGA-CNZJLSFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.71

logP 2.4349

PSA 160.65

MR 104.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.69344

PM7_Total_Energy_ev -4482.88138

PM7_Electronic_Energy_ev -39746.42191

PM7_Dipole_Debye 4.83907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev 0.944

PM7_COSMO_Area_square_ang 402.92

PM7_COSMO_Volue_cubic_ang 505.39

PM7_Electron_Affinity_ev -0.944

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -4.0025

PM7_Electronigativity_ev 4.0025

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 1.6193274284847872

OPENEYE_Name 5-(3-aminopropylamino)-~{N}-[2-(6-guanidinohexylamino)-2-oxo-ethyl]pentanamide

SMILES C(=O)(CCCCNCCCN)NCC(=O)NCCCCCCN=C(N)N

Canonical_SMILES NCCCNCCCCC(=O)NCC(=O)NCCCCCCN=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)/f/h22,24H,19-20H2

InChI_3D 1S/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)

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:63nCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5,-6.0622,0;3,8.6603,0;.5,4.3301,0;-2,-3.4641,0;-1,-6.9282,0;-2,-5.1962,0;3.5,9.5263,0;5,10.3923,0;5,8.6603,0;-.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;-1.933,-6.3122,0;-1.067,-5.8122,0;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;-.567,-6.6782,0;-1.433,-7.1782,0;-2.433,-5.4462,0;-1.567,-4.9462,0;4.75,10.8253,0;5.5,10.3923,0;5.5,8.6603,0;4.75,8.2272,0;0,-7.7942,0;-.75,-8.2272,0;-1,.866,0;-.5,3.4641,0;-3,-4.3301,0;

Duplicates CHEMBL100373_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p0.sdf

Formula	C₁₇H₃₇N₇O₂
MW	371.53
InChIKey	NLZRIBFEJLHHGA-CNZJLSFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.71
logP	2.4349
PSA	160.65
MR	104.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.69344
PM7_Total_Energy_ev	-4482.88138
PM7_Electronic_Energy_ev	-39746.42191
PM7_Dipole_Debye	4.83907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	0.944
PM7_COSMO_Area_square_ang	402.92
PM7_COSMO_Volue_cubic_ang	505.39
PM7_Electron_Affinity_ev	-0.944
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-4.0025
PM7_Electronigativity_ev	4.0025
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	1.6193274284847872
OPENEYE_Name	5-(3-aminopropylamino)-~{N}-[2-(6-guanidinohexylamino)-2-oxo-ethyl]pentanamide
SMILES	C(=O)(CCCCNCCCN)NCC(=O)NCCCCCCN=C(N)N
Canonical_SMILES	NCCCNCCCCC(=O)NCC(=O)NCCCCCCN=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)/f/h22,24H,19-20H2
InChI_3D	1S/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)
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:63nCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5,-6.0622,0;3,8.6603,0;.5,4.3301,0;-2,-3.4641,0;-1,-6.9282,0;-2,-5.1962,0;3.5,9.5263,0;5,10.3923,0;5,8.6603,0;-.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;-1.933,-6.3122,0;-1.067,-5.8122,0;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;-.567,-6.6782,0;-1.433,-7.1782,0;-2.433,-5.4462,0;-1.567,-4.9462,0;4.75,10.8253,0;5.5,10.3923,0;5.5,8.6603,0;4.75,8.2272,0;0,-7.7942,0;-.75,-8.2272,0;-1,.866,0;-.5,3.4641,0;-3,-4.3301,0;
Duplicates	CHEMBL100373_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100373_p0.sdf