CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103955 (4077)

Formula C₁₉H₃₄O₄

MW 326.48

InChIKey ULSDRNDLXFVDED-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.5633

PSA 74.6

MR 96.5166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.28615

PM7_Total_Energy_ev -3976.07117

PM7_Electronic_Energy_ev -32292.37227

PM7_Dipole_Debye 3.66346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 385.96

PM7_COSMO_Volue_cubic_ang 465.18

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 9.822

PM7_Global_Hardness_ev 4.911

PM7_Global_Softness_ev 0.20362451639177356

PM7_Chemical_Potential_ev -5.597

PM7_Electronigativity_ev 5.597

PM7_Back_Donation_Energy_ev -1.22775

PM7_Electrophilicity_ev 3.1894124414579514

OPENEYE_Name (~{Z})-2-methyl-3-tetradecyl-but-2-enedioic acid

SMILES C(=C(C(=O)O)CCCCCCCCCCCCCC)(C(=O)O)C

Canonical_SMILES CCCCCCCCCCCCCC/C(=C(/C(=O)O)C)/C(=O)O

InChI 1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-

AuxInfo 1/1/N:6,5,8,10,12,14,16,18,19,17,15,13,11,9,7,1,2,3,4,20,22,21,23/E:(20,21)(22,23)/F:6,5,8,10,12,14,16,18,19,17,15,13,11,9,7,1,2,3,4,22,20,23,21/rA:57nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;s1;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d3;d4;s3;s4;s5;s5;s5;s6;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;s22;s23;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;8,-12.1244,0;1.5,-.866,0;7.5,-11.2583,0;2,-1.7321,0;7,-10.3923,0;2.5,-2.5981,0;6.5,-9.5263,0;3,-3.4641,0;6,-8.6603,0;3.5,-4.3301,0;5.5,-7.7942,0;4,-5.1962,0;5,-6.9282,0;4.5,-6.0622,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;7.567,-12.3744,0;8.433,-11.8744,0;8.25,-12.5574,0;1.933,-.616,0;1.067,-1.116,0;7.933,-11.0083,0;7.067,-11.5083,0;1.567,-1.9821,0;2.433,-1.4821,0;7.433,-10.1423,0;6.567,-10.6423,0;2.067,-2.8481,0;2.933,-2.3481,0;6.933,-9.2763,0;6.067,-9.7763,0;2.567,-3.7141,0;3.433,-3.2141,0;6.433,-8.4103,0;5.567,-8.9103,0;3.067,-4.5801,0;3.933,-4.0801,0;5.933,-7.5442,0;5.067,-8.0442,0;3.567,-5.4462,0;4.433,-4.9462,0;5.433,-6.6782,0;4.567,-7.1782,0;4.067,-6.3122,0;4.933,-5.8122,0;-.25,-2.1651,0;1.25,2.1651,0;

Duplicates CHEMBL103955

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103955.sdf

Formula	C₁₉H₃₄O₄
MW	326.48
InChIKey	ULSDRNDLXFVDED-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.5633
PSA	74.6
MR	96.5166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.28615
PM7_Total_Energy_ev	-3976.07117
PM7_Electronic_Energy_ev	-32292.37227
PM7_Dipole_Debye	3.66346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	385.96
PM7_COSMO_Volue_cubic_ang	465.18
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	9.822
PM7_Global_Hardness_ev	4.911
PM7_Global_Softness_ev	0.20362451639177356
PM7_Chemical_Potential_ev	-5.597
PM7_Electronigativity_ev	5.597
PM7_Back_Donation_Energy_ev	-1.22775
PM7_Electrophilicity_ev	3.1894124414579514
OPENEYE_Name	(~{Z})-2-methyl-3-tetradecyl-but-2-enedioic acid
SMILES	C(=C(C(=O)O)CCCCCCCCCCCCCC)(C(=O)O)C
Canonical_SMILES	CCCCCCCCCCCCCC/C(=C(/C(=O)O)C)/C(=O)O
InChI	1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-
AuxInfo	1/1/N:6,5,8,10,12,14,16,18,19,17,15,13,11,9,7,1,2,3,4,20,22,21,23/E:(20,21)(22,23)/F:6,5,8,10,12,14,16,18,19,17,15,13,11,9,7,1,2,3,4,22,20,23,21/rA:57nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;s1;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d3;d4;s3;s4;s5;s5;s5;s6;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;s22;s23;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;8,-12.1244,0;1.5,-.866,0;7.5,-11.2583,0;2,-1.7321,0;7,-10.3923,0;2.5,-2.5981,0;6.5,-9.5263,0;3,-3.4641,0;6,-8.6603,0;3.5,-4.3301,0;5.5,-7.7942,0;4,-5.1962,0;5,-6.9282,0;4.5,-6.0622,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;7.567,-12.3744,0;8.433,-11.8744,0;8.25,-12.5574,0;1.933,-.616,0;1.067,-1.116,0;7.933,-11.0083,0;7.067,-11.5083,0;1.567,-1.9821,0;2.433,-1.4821,0;7.433,-10.1423,0;6.567,-10.6423,0;2.067,-2.8481,0;2.933,-2.3481,0;6.933,-9.2763,0;6.067,-9.7763,0;2.567,-3.7141,0;3.433,-3.2141,0;6.433,-8.4103,0;5.567,-8.9103,0;3.067,-4.5801,0;3.933,-4.0801,0;5.933,-7.5442,0;5.067,-8.0442,0;3.567,-5.4462,0;4.433,-4.9462,0;5.433,-6.6782,0;4.567,-7.1782,0;4.067,-6.3122,0;4.933,-5.8122,0;-.25,-2.1651,0;1.25,2.1651,0;
Duplicates	CHEMBL103955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103955.sdf