CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102600 (2749)

Formula C₁₈H₃₁NO₃

MW 309.45

InChIKey MUCIHGAQRFLVEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.2698

PSA 49.77

MR 92.1285

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.25858

PM7_Total_Energy_ev -3700.43509

PM7_Electronic_Energy_ev -29233.29389

PM7_Dipole_Debye 2.49429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev 0.983

PM7_COSMO_Area_square_ang 371.77

PM7_COSMO_Volue_cubic_ang 444.9

PM7_Electron_Affinity_ev -0.983

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -3.9635

PM7_Electronigativity_ev 3.9635

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 1.5879240119276257

OPENEYE_Name methyl 2-[hydroxy-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]acetate

SMILES C(=C(C)C)CCC(=CCCC(=CCN(CC(=O)OC)O)C)C

Canonical_SMILES COC(=O)CN(C/C=C(/CC/C=C(/CCC=C(C)C)C)C)O

InChI 1/C18H31NO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19(21)14-18(20)22-5/h8,10,12,21H,6-7,9,11,13-14H2,1-5H3

InChI_3D 1S/C18H31NO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19(21)14-18(20)22-5/h8,10,12,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+

AuxInfo 1/0/N:8,9,10,11,12,13,14,1,16,2,17,3,15,18,4,5,6,7,19,20,21,22/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7;s15s18;d7;s19;s7s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;1,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;1,3.4641,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;-1,1.7321,0;-2,5.1962,0;.5,6.0622,0;0,6.9282,0;2,5.1962,0;.5,7.7942,0;.5,4.3301,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;.567,3.2141,0;1.433,3.7141,0;1.25,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;.933,6.3122,0;.067,5.8122,0;1,7.7942,0;

Duplicates CHEMBL102600

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102600.sdf

Formula	C₁₈H₃₁NO₃
MW	309.45
InChIKey	MUCIHGAQRFLVEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.2698
PSA	49.77
MR	92.1285
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.25858
PM7_Total_Energy_ev	-3700.43509
PM7_Electronic_Energy_ev	-29233.29389
PM7_Dipole_Debye	2.49429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	0.983
PM7_COSMO_Area_square_ang	371.77
PM7_COSMO_Volue_cubic_ang	444.9
PM7_Electron_Affinity_ev	-0.983
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-3.9635
PM7_Electronigativity_ev	3.9635
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	1.5879240119276257
OPENEYE_Name	methyl 2-[hydroxy-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]acetate
SMILES	C(=C(C)C)CCC(=CCCC(=CCN(CC(=O)OC)O)C)C
Canonical_SMILES	COC(=O)CN(C/C=C(/CC/C=C(/CCC=C(C)C)C)C)O
InChI	1/C18H31NO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19(21)14-18(20)22-5/h8,10,12,21H,6-7,9,11,13-14H2,1-5H3
InChI_3D	1S/C18H31NO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19(21)14-18(20)22-5/h8,10,12,21H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+
AuxInfo	1/0/N:8,9,10,11,12,13,14,1,16,2,17,3,15,18,4,5,6,7,19,20,21,22/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7;s15s18;d7;s19;s7s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;1,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;1,3.4641,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;-1,1.7321,0;-2,5.1962,0;.5,6.0622,0;0,6.9282,0;2,5.1962,0;.5,7.7942,0;.5,4.3301,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;.567,3.2141,0;1.433,3.7141,0;1.25,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;.933,6.3122,0;.067,5.8122,0;1,7.7942,0;
Duplicates	CHEMBL102600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102600.sdf