CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100046_p0 (47)

Formula C₁₈H₃₉N₇O₃

MW 401.55

InChIKey KWLYIKDNJZHQDA-YDBXFXKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 2.6061

PSA 161.09

MR 110.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.17382

PM7_Total_Energy_ev -4927.45787

PM7_Electronic_Energy_ev -38957.33723

PM7_Dipole_Debye 4.65925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev 0.629

PM7_COSMO_Area_square_ang 502.4

PM7_COSMO_Volue_cubic_ang 536.42

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -4.067

PM7_Electronigativity_ev 4.067

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 1.7611253194207837

OPENEYE_Name [2-(6-guanidinohexylamino)-2-oxo-ethyl] ~{N}-[4-(3-aminopropylamino)butyl]-~{N}-methyl-carbamate

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

Canonical_SMILES NCCCNCCCCN(C(=O)OCC(=O)NCCCCCCN=C(N)N)C

InChI 1/C18H39N7O3/c1-25(14-7-6-10-22-11-8-9-19)18(27)28-15-16(26)23-12-4-2-3-5-13-24-17(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/f/h23H,20-21H2

InChI_3D 1S/C18H39N7O3/c1-25(14-7-6-10-22-11-8-9-19)18(27)28-15-16(26)23-12-4-2-3-5-13-24-17(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)

AuxInfo 1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27,28/E:(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d2s13;s2;s2;s17;s1s14;s15s18;s3s4s16;d1;d3;s3s5;s4;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;s18;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-8,0,0;-2,-1.7321,0;-3.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-1,-5.1962,0;-1.5,-4.3301,0;-1,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-.5,-6.0622,0;-2,-3.4641,0;-1.5,-9.5263,0;-.5,-7.7942,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-2,-10.3923,0;-.5,.866,0;0,-6.9282,0;-2.5,-2.5981,0;1,0,0;-2.5,-.866,0;-1,-1.7321,0;-3.5,-2.0981,0;-3.5,-3.0981,0;-4,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-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;-1.433,-5.4462,0;-.567,-4.9462,0;-1.067,-4.0801,0;-1.933,-4.5801,0;-.567,-8.9103,0;-1.433,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-6.3122,0;-.067,-5.8122,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.933,-9.2763,0;-1.067,-9.7763,0;-.067,-8.0442,0;-.933,-7.5442,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-2.5,-10.3923,0;-1.75,-10.8253,0;-.25,1.299,0;.5,-6.9282,0;

Duplicates CHEMBL100046_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p0.sdf

Formula	C₁₈H₃₉N₇O₃
MW	401.55
InChIKey	KWLYIKDNJZHQDA-YDBXFXKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	2.6061
PSA	161.09
MR	110.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.17382
PM7_Total_Energy_ev	-4927.45787
PM7_Electronic_Energy_ev	-38957.33723
PM7_Dipole_Debye	4.65925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	0.629
PM7_COSMO_Area_square_ang	502.4
PM7_COSMO_Volue_cubic_ang	536.42
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-4.067
PM7_Electronigativity_ev	4.067
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	1.7611253194207837
OPENEYE_Name	[2-(6-guanidinohexylamino)-2-oxo-ethyl] ~{N}-[4-(3-aminopropylamino)butyl]-~{N}-methyl-carbamate
SMILES	C(=O)(COC(=O)N(C)CCCCNCCCN)NCCCCCCN=C(N)N
Canonical_SMILES	NCCCNCCCCN(C(=O)OCC(=O)NCCCCCCN=C(N)N)C
InChI	1/C18H39N7O3/c1-25(14-7-6-10-22-11-8-9-19)18(27)28-15-16(26)23-12-4-2-3-5-13-24-17(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/f/h23H,20-21H2
InChI_3D	1S/C18H39N7O3/c1-25(14-7-6-10-22-11-8-9-19)18(27)28-15-16(26)23-12-4-2-3-5-13-24-17(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)
AuxInfo	1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27,28/E:(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d2s13;s2;s2;s17;s1s14;s15s18;s3s4s16;d1;d3;s3s5;s4;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;s18;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-8,0,0;-2,-1.7321,0;-3.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-1,-5.1962,0;-1.5,-4.3301,0;-1,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-.5,-6.0622,0;-2,-3.4641,0;-1.5,-9.5263,0;-.5,-7.7942,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-2,-10.3923,0;-.5,.866,0;0,-6.9282,0;-2.5,-2.5981,0;1,0,0;-2.5,-.866,0;-1,-1.7321,0;-3.5,-2.0981,0;-3.5,-3.0981,0;-4,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-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;-1.433,-5.4462,0;-.567,-4.9462,0;-1.067,-4.0801,0;-1.933,-4.5801,0;-.567,-8.9103,0;-1.433,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-.933,-6.3122,0;-.067,-5.8122,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.933,-9.2763,0;-1.067,-9.7763,0;-.067,-8.0442,0;-.933,-7.5442,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-2.5,-10.3923,0;-1.75,-10.8253,0;-.25,1.299,0;.5,-6.9282,0;
Duplicates	CHEMBL100046_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100046_p0.sdf