CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106867 (7285)

Formula C₁₈H₃₇NO₃

MW 315.5

InChIKey LXEKFXULYBCMPM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.9363

PSA 69.56

MR 93.9653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.5696

PM7_Total_Energy_ev -3784.78721

PM7_Electronic_Energy_ev -29034.07221

PM7_Dipole_Debye 4.0836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev 1.589

PM7_COSMO_Area_square_ang 420.52

PM7_COSMO_Volue_cubic_ang 447.9

PM7_Electron_Affinity_ev -1.589

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 11.109

PM7_Global_Hardness_ev 5.5545

PM7_Global_Softness_ev 0.18003420649923485

PM7_Chemical_Potential_ev -3.9655

PM7_Electronigativity_ev 3.9655

PM7_Back_Donation_Energy_ev -1.388625

PM7_Electrophilicity_ev 1.4155360743541272

OPENEYE_Name ~{N}-[(1~{S},2~{S})-2-hydroxy-1-(hydroxymethyl)undecyl]hexanamide

SMILES C(=O)(CCCCC)NC(CO)C(CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@@H]([C@@H](NC(=O)CCCCC)CO)O

InChI 1/C18H37NO3/c1-3-5-7-8-9-10-12-13-17(21)16(15-20)19-18(22)14-11-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H37NO3/c1-3-5-7-8-9-10-12-13-17(21)16(15-20)19-18(22)14-11-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,19,22)/t16-,17-/m0/s1

AuxInfo 1/1/N:3,2,6,5,9,8,10,11,12,13,7,14,15,4,16,17,18,1,19,21,22,20/F:m/rA:59cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;;s16;s15s17;s1s17;d1;s16;s18;s2;s2;s2;s3;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;s18;s19;s21;s22;/rC:;-2.5,-4.3301,0;-8.6603,6.732,0;-.5,-.866,0;-2,-3.4641,0;-7.7942,6.232,0;-1,-1.7321,0;-1.5,-2.5981,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-8.9103,6.299,0;-8.4103,7.1651,0;-9.0933,6.982,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-7.5442,6.6651,0;-8.0442,5.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;-.616,3.5311,0;

Duplicates CHEMBL106867

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106867.sdf

Formula	C₁₈H₃₇NO₃
MW	315.5
InChIKey	LXEKFXULYBCMPM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.9363
PSA	69.56
MR	93.9653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.5696
PM7_Total_Energy_ev	-3784.78721
PM7_Electronic_Energy_ev	-29034.07221
PM7_Dipole_Debye	4.0836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	1.589
PM7_COSMO_Area_square_ang	420.52
PM7_COSMO_Volue_cubic_ang	447.9
PM7_Electron_Affinity_ev	-1.589
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	11.109
PM7_Global_Hardness_ev	5.5545
PM7_Global_Softness_ev	0.18003420649923485
PM7_Chemical_Potential_ev	-3.9655
PM7_Electronigativity_ev	3.9655
PM7_Back_Donation_Energy_ev	-1.388625
PM7_Electrophilicity_ev	1.4155360743541272
OPENEYE_Name	~{N}-[(1~{S},2~{S})-2-hydroxy-1-(hydroxymethyl)undecyl]hexanamide
SMILES	C(=O)(CCCCC)NC(CO)C(CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@@H]([C@@H](NC(=O)CCCCC)CO)O
InChI	1/C18H37NO3/c1-3-5-7-8-9-10-12-13-17(21)16(15-20)19-18(22)14-11-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H37NO3/c1-3-5-7-8-9-10-12-13-17(21)16(15-20)19-18(22)14-11-6-4-2/h16-17,20-21H,3-15H2,1-2H3,(H,19,22)/t16-,17-/m0/s1
AuxInfo	1/1/N:3,2,6,5,9,8,10,11,12,13,7,14,15,4,16,17,18,1,19,21,22,20/F:m/rA:59cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;;s16;s15s17;s1s17;d1;s16;s18;s2;s2;s2;s3;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;s18;s19;s21;s22;/rC:;-2.5,-4.3301,0;-8.6603,6.732,0;-.5,-.866,0;-2,-3.4641,0;-7.7942,6.232,0;-1,-1.7321,0;-1.5,-2.5981,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-8.9103,6.299,0;-8.4103,7.1651,0;-9.0933,6.982,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-7.5442,6.6651,0;-8.0442,5.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;-.616,3.5311,0;
Duplicates	CHEMBL106867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106867.sdf