CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103123_p0 (3222)

Formula C₁₇H₂₉NO₂

MW 279.42

InChIKey UBPYURVBGYKXRD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 4.4707

PSA 49.33

MR 86.9845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.56959

PM7_Total_Energy_ev -3256.5437

PM7_Electronic_Energy_ev -25672.42486

PM7_Dipole_Debye 3.47174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev 0.766

PM7_COSMO_Area_square_ang 321.71

PM7_COSMO_Volue_cubic_ang 410.76

PM7_Electron_Affinity_ev -0.766

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -4.0955

PM7_Electronigativity_ev 4.0955

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 1.7250972179368507

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

SMILES C(=C(C)C)CCC(=CCCC(=CCNCC(=O)O)C)C

Canonical_SMILES OC(=O)CNC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/b15-9+,16-11+

AuxInfo 1/1/N:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,20/E:(1,2)(19,20)/F:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,20,19/E:(1,2)/rA:49nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s14s17;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;-.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;.5,6.0622,0;1.5,6.0622,0;-1,6.9282,0;-1,5.1962,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.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;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;.5,6.5622,0;.5,5.5622,0;1.75,6.4952,0;-1.5,5.1962,0;

Duplicates CHEMBL103123_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p0.sdf

Formula	C₁₇H₂₉NO₂
MW	279.42
InChIKey	UBPYURVBGYKXRD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	4.4707
PSA	49.33
MR	86.9845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.56959
PM7_Total_Energy_ev	-3256.5437
PM7_Electronic_Energy_ev	-25672.42486
PM7_Dipole_Debye	3.47174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	0.766
PM7_COSMO_Area_square_ang	321.71
PM7_COSMO_Volue_cubic_ang	410.76
PM7_Electron_Affinity_ev	-0.766
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-4.0955
PM7_Electronigativity_ev	4.0955
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	1.7250972179368507
OPENEYE_Name	2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]acetic acid
SMILES	C(=C(C)C)CCC(=CCCC(=CCNCC(=O)O)C)C
Canonical_SMILES	OC(=O)CNC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H29NO2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17(19)20/h7,9,11,18H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/b15-9+,16-11+
AuxInfo	1/1/N:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,19,20/E:(1,2)(19,20)/F:8,9,10,11,12,13,1,15,2,16,3,14,17,4,5,6,7,18,20,19/E:(1,2)/rA:49nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;s1;s2;s3;s5s12;s6s13;s7;s14s17;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;-.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;.5,6.0622,0;1.5,6.0622,0;-1,6.9282,0;-1,5.1962,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.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;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;.5,6.5622,0;.5,5.5622,0;1.75,6.4952,0;-1.5,5.1962,0;
Duplicates	CHEMBL103123_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103123_p0.sdf