CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198863_p0 (2541810)

Formula C₂₂H₄₈N₄O

MW 384.65

InChIKey RTXALZLSMICZKV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 23

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 5.5948

PSA 79.18

MR 119.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.91813

PM7_Total_Energy_ev -4392.35925

PM7_Electronic_Energy_ev -41968.53239

PM7_Dipole_Debye 7.03964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev 1.441

PM7_COSMO_Area_square_ang 459.55

PM7_COSMO_Volue_cubic_ang 580.37

PM7_Electron_Affinity_ev -1.441

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -3.7555

PM7_Electronigativity_ev 3.7555

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 1.3570461127682094

OPENEYE_Name ~{N}-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecanamide

SMILES C(=O)(CCCCCCCCCCC)NCCCNCCCCNCCCN

Canonical_SMILES CCCCCCCCCCCC(=O)NCCCNCCCCNCCCN

InChI 1/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)

AuxInfo 1/1/N:2,4,6,8,10,12,11,9,7,5,13,14,15,16,3,19,17,18,21,22,20,1,23,25,26,24,27/F:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;s13;;;s13;s14;s15;s16;s15;s16;s19;s1s20;s17s21;s18s22;d1;s2;s2;s2;s3;s3;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;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-6,-1.7321,0;-5.5,-.866,0;-9,-3.4641,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-10,-3.4641,0;-1.5,.866,0;-8,-3.4641,0;-3.5,.866,0;-11,-3.4641,0;-.5,.866,0;-7,-3.4641,0;-4.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-9,-3.9641,0;-9,-2.9641,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-10,-2.9641,0;-10,-3.9641,0;-1.5,.366,0;-1.5,1.366,0;-8,-3.9641,0;-8,-2.9641,0;-3.5,1.366,0;-3.5,.366,0;-11.25,-3.0311,0;-11.25,-3.8971,0;-.25,1.299,0;-6.75,-3.8971,0;-4.75,1.299,0;

Duplicates CHEMBL5198863_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p0.sdf

Formula	C₂₂H₄₈N₄O
MW	384.65
InChIKey	RTXALZLSMICZKV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	23
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	5.5948
PSA	79.18
MR	119.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.91813
PM7_Total_Energy_ev	-4392.35925
PM7_Electronic_Energy_ev	-41968.53239
PM7_Dipole_Debye	7.03964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	1.441
PM7_COSMO_Area_square_ang	459.55
PM7_COSMO_Volue_cubic_ang	580.37
PM7_Electron_Affinity_ev	-1.441
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-3.7555
PM7_Electronigativity_ev	3.7555
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	1.3570461127682094
OPENEYE_Name	~{N}-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecanamide
SMILES	C(=O)(CCCCCCCCCCC)NCCCNCCCCNCCCN
Canonical_SMILES	CCCCCCCCCCCC(=O)NCCCNCCCCNCCCN
InChI	1/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)
AuxInfo	1/1/N:2,4,6,8,10,12,11,9,7,5,13,14,15,16,3,19,17,18,21,22,20,1,23,25,26,24,27/F:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;s13;;;s13;s14;s15;s16;s15;s16;s19;s1s20;s17s21;s18s22;d1;s2;s2;s2;s3;s3;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;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-6,-1.7321,0;-5.5,-.866,0;-9,-3.4641,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-10,-3.4641,0;-1.5,.866,0;-8,-3.4641,0;-3.5,.866,0;-11,-3.4641,0;-.5,.866,0;-7,-3.4641,0;-4.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-9,-3.9641,0;-9,-2.9641,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-10,-2.9641,0;-10,-3.9641,0;-1.5,.366,0;-1.5,1.366,0;-8,-3.9641,0;-8,-2.9641,0;-3.5,1.366,0;-3.5,.366,0;-11.25,-3.0311,0;-11.25,-3.8971,0;-.25,1.299,0;-6.75,-3.8971,0;-4.75,1.299,0;
Duplicates	CHEMBL5198863_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p0.sdf