CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107253_p0 (7725)

Formula C₂₀H₄₃N₃O

MW 341.58

InChIKey URASODKACPTZEY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 6.0515

PSA 81.14

MR 106.67

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.69471

PM7_Total_Energy_ev -3893.29432

PM7_Electronic_Energy_ev -30861.84905

PM7_Dipole_Debye 1.67021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 475.59

PM7_COSMO_Volue_cubic_ang 502.25

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 10.849

PM7_Global_Hardness_ev 5.4245

PM7_Global_Softness_ev 0.18434878790671952

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.356125

PM7_Electrophilicity_ev 1.5167473730297723

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-tetradecyl-hexanamide

SMILES C(=O)(C(CCCCN)N)NCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)N

InChI 1/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/t19-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,18,19,20,1,21,22,23,24/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s14;s14;s16;s15;s1s17;s18;s20;s1s19;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;s21;s21;s22;s22;s23;/rC:;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;-1.5,-2.5981,0;.5,2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;0,1.7321,0;-.5,-.866,0;-3,-5.1962,0;.366,-1.366,0;-.5,.866,0;1,0,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,2.3481,0;.067,2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-2.75,-5.6292,0;-3.5,-5.1962,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;

Duplicates CHEMBL107253_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p0.sdf

Formula	C₂₀H₄₃N₃O
MW	341.58
InChIKey	URASODKACPTZEY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	6.0515
PSA	81.14
MR	106.67
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.69471
PM7_Total_Energy_ev	-3893.29432
PM7_Electronic_Energy_ev	-30861.84905
PM7_Dipole_Debye	1.67021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	475.59
PM7_COSMO_Volue_cubic_ang	502.25
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	10.849
PM7_Global_Hardness_ev	5.4245
PM7_Global_Softness_ev	0.18434878790671952
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.356125
PM7_Electrophilicity_ev	1.5167473730297723
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-tetradecyl-hexanamide
SMILES	C(=O)(C(CCCCN)N)NCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)N
InChI	1/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-20(24)19(22)16-13-14-17-21/h19H,2-18,21-22H2,1H3,(H,23,24)/t19-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17,18,19,20,1,21,22,23,24/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s14;s14;s16;s15;s1s17;s18;s20;s1s19;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;s21;s21;s22;s22;s23;/rC:;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;-1.5,-2.5981,0;.5,2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;0,1.7321,0;-.5,-.866,0;-3,-5.1962,0;.366,-1.366,0;-.5,.866,0;1,0,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,2.3481,0;.067,2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-2.75,-5.6292,0;-3.5,-5.1962,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;
Duplicates	CHEMBL107253_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107253_p0.sdf