CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101731_s0_p0 (1863)

Formula C₂₃H₄₆N₄O₂

MW 410.64

InChIKey IFKQXERSMUPTNE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 10

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 0

XLogP3 0

XLogP 4.23

logP 5.2002

PSA 101.45

MR 125.988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.39353

PM7_Total_Energy_ev -4783.99682

PM7_Electronic_Energy_ev -43812.54554

PM7_Dipole_Debye 4.98578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev 1.039

PM7_COSMO_Area_square_ang 511.54

PM7_COSMO_Volue_cubic_ang 571.22

PM7_Electron_Affinity_ev -1.039

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 10.075

PM7_Global_Hardness_ev 5.0375

PM7_Global_Softness_ev 0.19851116625310175

PM7_Chemical_Potential_ev -3.9985

PM7_Electronigativity_ev 3.9985

PM7_Back_Donation_Energy_ev -1.259375

PM7_Electrophilicity_ev 1.5868984863523574

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

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

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

InChI 1/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/t20-,21+/m1/s1

AuxInfo 1/1/N:8,11,13,15,17,18,16,14,12,19,3,20,4,5,21,9,22,6,10,7,23,1,2,25,26,27,24,28,29/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;;s19;s19;s20;s2s21;s1s6s7;s22;s23;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;s25;s25;s26;s26;s27;/rC:0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6603,8.0104,0;-.866,3.5104,0;2.5903,1.1954,0;-7.7942,7.5104,0;-1.7321,4.0104,0;-6.9282,7.0104,0;-2.5981,4.5104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;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;-8.4103,8.4434,0;-8.9103,7.5774,0;-9.0933,8.2604,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;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 CHEMBL101731_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p0.sdf

Formula	C₂₃H₄₆N₄O₂
MW	410.64
InChIKey	IFKQXERSMUPTNE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	10
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	0
XLogP3	0
XLogP	4.23
logP	5.2002
PSA	101.45
MR	125.988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.39353
PM7_Total_Energy_ev	-4783.99682
PM7_Electronic_Energy_ev	-43812.54554
PM7_Dipole_Debye	4.98578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	1.039
PM7_COSMO_Area_square_ang	511.54
PM7_COSMO_Volue_cubic_ang	571.22
PM7_Electron_Affinity_ev	-1.039
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	10.075
PM7_Global_Hardness_ev	5.0375
PM7_Global_Softness_ev	0.19851116625310175
PM7_Chemical_Potential_ev	-3.9985
PM7_Electronigativity_ev	3.9985
PM7_Back_Donation_Energy_ev	-1.259375
PM7_Electrophilicity_ev	1.5868984863523574
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[[(2~{R})-1-undecanoyl-2-piperidyl]methyl]hexanamide
SMILES	C(=O)(CCCCCCCCCC)N1CCCCC1CNC(=O)C(CCCCN)N
Canonical_SMILES	CCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CCCCN)N
InChI	1/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H46N4O2/c1-2-3-4-5-6-7-8-9-16-22(28)27-18-13-11-14-20(27)19-26-23(29)21(25)15-10-12-17-24/h20-21H,2-19,24-25H2,1H3,(H,26,29)/t20-,21+/m1/s1
AuxInfo	1/1/N:8,11,13,15,17,18,16,14,12,19,3,20,4,5,21,9,22,6,10,7,23,1,2,25,26,27,24,28,29/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;;s19;s19;s20;s2s21;s1s6s7;s22;s23;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;s25;s25;s26;s26;s27;/rC:0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6603,8.0104,0;-.866,3.5104,0;2.5903,1.1954,0;-7.7942,7.5104,0;-1.7321,4.0104,0;-6.9282,7.0104,0;-2.5981,4.5104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;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;-8.4103,8.4434,0;-8.9103,7.5774,0;-9.0933,8.2604,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;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	CHEMBL101731_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101731_s0_p0.sdf