CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112310 (13479)

Formula C₂₈H₃₇NO₆

MW 483.6

InChIKey LTZUDQFNECYZMB-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.7563

PSA 105.95

MR 138.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.47194

PM7_Total_Energy_ev -5897.09421

PM7_Electronic_Energy_ev -48818.75324

PM7_Dipole_Debye 2.90683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 571.99

PM7_COSMO_Volue_cubic_ang 619.55

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.3922728494623655

OPENEYE_Name 3-[[6-[(~{E})-2-carboxyvinyl]-5-dodecoxy-2-pyridyl]methoxy]benzoic acid

SMILES c1cc(cc(c1)OCc2ccc(c(n2)C=CC(=O)O)OCCCCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCCCCCOc1ccc(nc1/C=C/C(=O)O)COc1cccc(c1)C(=O)O

InChI 1/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+

AuxInfo 1/1/N:16,18,19,20,21,22,23,24,25,26,27,1,2,3,5,12,4,13,28,6,17,7,11,8,10,9,15,14,29,31,33,30,32,35,34/E:(30,31)(32,33)/F:16,18,19,20,21,22,23,24,25,26,27,1,2,3,5,12,4,13,28,6,17,7,11,8,10,9,15,14,29,33,31,32,30,35,34/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s4;d9;s5;s10;w12;s7;s13;;s11;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s10d11;d14;d15;s14;s15;s8s17;s9s28;s1;s2;s3;s4;s5;s6;s12;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:-1.7424,5.013,0;-2.6114,5.508,0;-1.7394,4.0078,0;;-.8675,.4975,0;-3.4744,4.0027,0;-3.4774,5.0079,0;-2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;-4.3442,5.5066,0;2.6054,3.4976,0;12.1338,5.9812,0;-1.735,2.0001,0;11.267,5.4824,0;10.4003,4.9837,0;9.5335,4.4849,0;8.6668,3.9862,0;7.8,3.4874,0;6.9333,2.9887,0;6.0665,2.49,0;5.1998,1.9912,0;4.333,1.4925,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;-4.3457,6.5066,0;3.47,2.995,0;-5.2095,5.0053,0;2.6084,4.4976,0;-2.6025,2.4976,0;1.7328,-.0038,0;-1.3105,5.2649,0;-2.6129,6.008,0;-1.305,3.7604,0;0,-.5,0;-1.3001,.2469,0;-3.9075,3.7527,0;2.1673,1.7489,0;1.3057,3.2514,0;12.3832,5.5478,0;11.8844,6.4145,0;12.5672,6.2305,0;-1.9837,1.5664,0;-1.4863,2.4339,0;11.0177,5.9158,0;11.5164,5.049,0;10.1509,5.4171,0;10.6497,4.5503,0;9.2842,4.9183,0;9.7829,4.0516,0;8.4174,4.4196,0;8.9162,3.5528,0;7.5507,3.9208,0;8.0494,3.0541,0;6.6839,3.4221,0;7.1827,2.5553,0;6.3159,2.0566,0;5.8172,2.9233,0;5.4492,1.5578,0;4.9504,2.4246,0;4.5824,1.0591,0;4.0837,1.9258,0;3.7157,.5604,0;3.2169,1.4271,0;2.8489,.0616,0;2.3502,.9284,0;-5.6428,5.2547,0;3.0421,4.7463,0;

Duplicates CHEMBL112310

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112310.sdf

Formula	C₂₈H₃₇NO₆
MW	483.6
InChIKey	LTZUDQFNECYZMB-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.7563
PSA	105.95
MR	138.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.47194
PM7_Total_Energy_ev	-5897.09421
PM7_Electronic_Energy_ev	-48818.75324
PM7_Dipole_Debye	2.90683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	571.99
PM7_COSMO_Volue_cubic_ang	619.55
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.3922728494623655
OPENEYE_Name	3-[[6-[(~{E})-2-carboxyvinyl]-5-dodecoxy-2-pyridyl]methoxy]benzoic acid
SMILES	c1cc(cc(c1)OCc2ccc(c(n2)C=CC(=O)O)OCCCCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCOc1ccc(nc1/C=C/C(=O)O)COc1cccc(c1)C(=O)O
InChI	1/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C28H37NO6/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+
AuxInfo	1/1/N:16,18,19,20,21,22,23,24,25,26,27,1,2,3,5,12,4,13,28,6,17,7,11,8,10,9,15,14,29,31,33,30,32,35,34/E:(30,31)(32,33)/F:16,18,19,20,21,22,23,24,25,26,27,1,2,3,5,12,4,13,28,6,17,7,11,8,10,9,15,14,29,33,31,32,30,35,34/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s4;d9;s5;s10;w12;s7;s13;;s11;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s10d11;d14;d15;s14;s15;s8s17;s9s28;s1;s2;s3;s4;s5;s6;s12;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:-1.7424,5.013,0;-2.6114,5.508,0;-1.7394,4.0078,0;;-.8675,.4975,0;-3.4744,4.0027,0;-3.4774,5.0079,0;-2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;-4.3442,5.5066,0;2.6054,3.4976,0;12.1338,5.9812,0;-1.735,2.0001,0;11.267,5.4824,0;10.4003,4.9837,0;9.5335,4.4849,0;8.6668,3.9862,0;7.8,3.4874,0;6.9333,2.9887,0;6.0665,2.49,0;5.1998,1.9912,0;4.333,1.4925,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;-4.3457,6.5066,0;3.47,2.995,0;-5.2095,5.0053,0;2.6084,4.4976,0;-2.6025,2.4976,0;1.7328,-.0038,0;-1.3105,5.2649,0;-2.6129,6.008,0;-1.305,3.7604,0;0,-.5,0;-1.3001,.2469,0;-3.9075,3.7527,0;2.1673,1.7489,0;1.3057,3.2514,0;12.3832,5.5478,0;11.8844,6.4145,0;12.5672,6.2305,0;-1.9837,1.5664,0;-1.4863,2.4339,0;11.0177,5.9158,0;11.5164,5.049,0;10.1509,5.4171,0;10.6497,4.5503,0;9.2842,4.9183,0;9.7829,4.0516,0;8.4174,4.4196,0;8.9162,3.5528,0;7.5507,3.9208,0;8.0494,3.0541,0;6.6839,3.4221,0;7.1827,2.5553,0;6.3159,2.0566,0;5.8172,2.9233,0;5.4492,1.5578,0;4.9504,2.4246,0;4.5824,1.0591,0;4.0837,1.9258,0;3.7157,.5604,0;3.2169,1.4271,0;2.8489,.0616,0;2.3502,.9284,0;-5.6428,5.2547,0;3.0421,4.7463,0;
Duplicates	CHEMBL112310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112310.sdf