CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100713_s0_p0 (753)

Formula C₂₅H₅₀N₄O₂

MW 438.7

InChIKey HXQRGYNEDCHJPJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.9804

PSA 101.45

MR 135.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.60545

PM7_Total_Energy_ev -5083.8879

PM7_Electronic_Energy_ev -47461.40068

PM7_Dipole_Debye 7.9147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 552.08

PM7_COSMO_Volue_cubic_ang 615.86

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -3.9935

PM7_Electronigativity_ev 3.9935

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 1.580109209353017

OPENEYE_Name (2~{R})-2,6-diamino-~{N}-[[(2~{R})-1-tridecanoyl-2-piperidyl]methyl]hexanamide

SMILES C(=O)(CCCCCCCCCCCC)N1CCCCC1CNC(=O)C(CCCCN)N

Canonical_SMILES CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](CCCCN)N

InChI 1/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/t22-,23-/m1/s1

AuxInfo 1/1/N:8,11,13,15,17,19,20,18,16,14,12,21,3,22,4,5,23,9,24,6,10,7,25,1,2,27,28,29,26,30,31/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;s21;s22;s2s23;s1s6s7;s24;s25;s2s10;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;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;s24;s25;s27;s27;s28;s28;s29;/rC:0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;-.866,3.5104,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;1.9821,-2.2149,0;1.3378,-2.9796,0;2.6264,-1.4501,0;.6935,-3.7444,0;3.2707,-.6853,0;0,2.0104,0;.0492,-4.5092,0;4.0354,-1.3296,0;3.5748,1.0198,0;.866,3.5104,0;4.8994,-.0961,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;2.3645,-2.537,0;1.5997,-1.8927,0;.9554,-2.6575,0;1.7202,-3.3018,0;2.244,-1.1279,0;3.0088,-1.7722,0;.3111,-3.4223,0;1.0759,-4.0666,0;2.8883,-.3632,0;-.443,-4.4214,0;.2193,-4.9794,0;4.5056,-1.1595,0;3.9476,-1.8218,0;3.8969,1.4022,0;

Duplicates CHEMBL100713_s0_p0;CHEMBL329705_s0_p0;CHEMBL1373818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100713_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100713_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100713_s0_p0.sdf

Formula	C₂₅H₅₀N₄O₂
MW	438.7
InChIKey	HXQRGYNEDCHJPJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.9804
PSA	101.45
MR	135.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.60545
PM7_Total_Energy_ev	-5083.8879
PM7_Electronic_Energy_ev	-47461.40068
PM7_Dipole_Debye	7.9147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	552.08
PM7_COSMO_Volue_cubic_ang	615.86
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-3.9935
PM7_Electronigativity_ev	3.9935
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	1.580109209353017
OPENEYE_Name	(2~{R})-2,6-diamino-~{N}-[[(2~{R})-1-tridecanoyl-2-piperidyl]methyl]hexanamide
SMILES	C(=O)(CCCCCCCCCCCC)N1CCCCC1CNC(=O)C(CCCCN)N
Canonical_SMILES	CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](CCCCN)N
InChI	1/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/t22-,23-/m1/s1
AuxInfo	1/1/N:8,11,13,15,17,19,20,18,16,14,12,21,3,22,4,5,23,9,24,6,10,7,25,1,2,27,28,29,26,30,31/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;s21;s22;s2s23;s1s6s7;s24;s25;s2s10;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;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;s24;s25;s27;s27;s28;s28;s29;/rC:0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;-.866,3.5104,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;1.9821,-2.2149,0;1.3378,-2.9796,0;2.6264,-1.4501,0;.6935,-3.7444,0;3.2707,-.6853,0;0,2.0104,0;.0492,-4.5092,0;4.0354,-1.3296,0;3.5748,1.0198,0;.866,3.5104,0;4.8994,-.0961,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;2.3645,-2.537,0;1.5997,-1.8927,0;.9554,-2.6575,0;1.7202,-3.3018,0;2.244,-1.1279,0;3.0088,-1.7722,0;.3111,-3.4223,0;1.0759,-4.0666,0;2.8883,-.3632,0;-.443,-4.4214,0;.2193,-4.9794,0;4.5056,-1.1595,0;3.9476,-1.8218,0;3.8969,1.4022,0;
Duplicates	CHEMBL100713_s0_p0;CHEMBL329705_s0_p0;CHEMBL1373818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100713_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100713_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100713_s0_p0.sdf