CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104845_p0 (5043)

Formula C₁₈H₃₉N₃O

MW 313.53

InChIKey YKFORZPFABJQKU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 13

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 0

XLogP3 0

XLogP 4.75

logP 5.2713

PSA 81.14

MR 97.0565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.72228

PM7_Total_Energy_ev -3593.37369

PM7_Electronic_Energy_ev -27661.45079

PM7_Dipole_Debye 1.67529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 435.34

PM7_COSMO_Volue_cubic_ang 458.57

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 10.848

PM7_Global_Hardness_ev 5.424

PM7_Global_Softness_ev 0.18436578171091444

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.356

PM7_Electrophilicity_ev 1.5165132743362832

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

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

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

InChI 1/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/t17-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,1,19,20,21,22/F:m/rA:61cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s11;s12;s12;s14;s13;s1s15;s16;s18;s1s17;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;s19;s19;s20;s20;s21;/rC:;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;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;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 CHEMBL104845_p0;CHEMBL197748_s0_p0;CHEMBL422780_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p0.sdf

Formula	C₁₈H₃₉N₃O
MW	313.53
InChIKey	YKFORZPFABJQKU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	13
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	0
XLogP3	0
XLogP	4.75
logP	5.2713
PSA	81.14
MR	97.0565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.72228
PM7_Total_Energy_ev	-3593.37369
PM7_Electronic_Energy_ev	-27661.45079
PM7_Dipole_Debye	1.67529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	435.34
PM7_COSMO_Volue_cubic_ang	458.57
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	10.848
PM7_Global_Hardness_ev	5.424
PM7_Global_Softness_ev	0.18436578171091444
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.356
PM7_Electrophilicity_ev	1.5165132743362832
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-dodecyl-hexanamide
SMILES	C(=O)(C(CCCCN)N)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCCCN)N
InChI	1/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H39N3O/c1-2-3-4-5-6-7-8-9-10-13-16-21-18(22)17(20)14-11-12-15-19/h17H,2-16,19-20H2,1H3,(H,21,22)/t17-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,14,13,15,16,17,18,1,19,20,21,22/F:m/rA:61cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s11;s12;s12;s14;s13;s1s15;s16;s18;s1s17;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;s19;s19;s20;s20;s21;/rC:;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;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;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	CHEMBL104845_p0;CHEMBL197748_s0_p0;CHEMBL422780_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104845_p0.sdf