CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101849 (1989)

Formula C₃₀H₅₁NO₆

MW 521.74

InChIKey SWOCSPJYINCHOW-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 27

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.29

logP 7.7012

PSA 96.3

MR 153.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.16997

PM7_Total_Energy_ev -6333.5646

PM7_Electronic_Energy_ev -57219.04879

PM7_Dipole_Debye 1.5841

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 639

PM7_COSMO_Volue_cubic_ang 702.45

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.087578115874314

OPENEYE_Name 2-[~{N}-(carboxymethyl)-3,5-didecoxy-anilino]acetic acid

SMILES c1c(cc(cc1OCCCCCCCCCC)OCCCCCCCCCC)N(CC(=O)O)CC(=O)O

Canonical_SMILES CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(c1)N(CC(=O)O)CC(=O)O

InChI 1/C30H51NO6/c1-3-5-7-9-11-13-15-17-19-36-27-21-26(31(24-29(32)33)25-30(34)35)22-28(23-27)37-20-18-16-14-12-10-8-6-4-2/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C30H51NO6/c1-3-5-7-9-11-13-15-17-19-36-27-21-26(31(24-29(32)33)25-30(34)35)22-28(23-27)37-20-18-16-14-12-10-8-6-4-2/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)

AuxInfo 1/1/N:9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,11,12,4,5,6,7,8,31,32,34,33,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(29,30)(32,33,34,35)(36,37)/gE:(1,2)/F:9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,11,12,4,5,6,7,8,31,34,32,35,33,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(29,30)(32,34)(33,35)(36,37)/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s4s11s12;d7;d8;s7;s8;s5s29;s6s30;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s29;s29;s30;s30;s34;s35;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7299,-2.0038,0;-3.4663,.9937,0;10.4003,4.9837,0;-8.6603,8.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;9.5335,4.4849,0;-7.7942,7.5104,0;8.6668,3.9862,0;-6.9282,7.0104,0;7.8,3.4874,0;-6.0622,6.5104,0;6.9333,2.9887,0;-5.1962,6.0104,0;6.0665,2.49,0;-4.3301,5.5104,0;5.1998,1.9912,0;-3.4641,5.0104,0;4.333,1.4925,0;-2.5981,4.5104,0;3.4663,.9937,0;-1.7321,4.0104,0;2.5995,.495,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.5952,-2.505,0;-3.4678,1.9937,0;-.8631,-2.5025,0;-4.3316,.4925,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.6497,4.5503,0;10.1509,5.4171,0;10.8337,5.233,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.3502,.9284,0;-2.8489,.0616,0;9.2842,4.9183,0;9.7829,4.0516,0;-7.5442,7.9434,0;-8.0442,7.0774,0;8.4174,4.4196,0;8.9162,3.5528,0;-6.6782,7.4434,0;-7.1782,6.5774,0;7.5507,3.9208,0;8.0494,3.0541,0;-5.8122,6.9434,0;-6.3122,6.0774,0;6.6839,3.4221,0;7.1827,2.5553,0;-4.9462,6.4434,0;-5.4462,5.5774,0;5.8172,2.9233,0;6.3159,2.0566,0;-4.0801,5.9434,0;-4.5801,5.0774,0;4.9504,2.4246,0;5.4492,1.5578,0;-3.2141,5.4434,0;-3.7141,4.5774,0;4.5824,1.0591,0;4.0837,1.9258,0;-2.3481,4.9434,0;-2.8481,4.0774,0;3.7157,.5604,0;3.2169,1.4271,0;-1.4821,4.4434,0;-1.9821,3.5774,0;2.8489,.0616,0;2.3502,.9284,0;-.616,3.9434,0;-1.116,3.0774,0;-.8624,-3.0025,0;-4.765,.7418,0;

Duplicates CHEMBL101849

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101849.sdf

Formula	C₃₀H₅₁NO₆
MW	521.74
InChIKey	SWOCSPJYINCHOW-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	27
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.29
logP	7.7012
PSA	96.3
MR	153.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.16997
PM7_Total_Energy_ev	-6333.5646
PM7_Electronic_Energy_ev	-57219.04879
PM7_Dipole_Debye	1.5841
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	639
PM7_COSMO_Volue_cubic_ang	702.45
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.087578115874314
OPENEYE_Name	2-[~{N}-(carboxymethyl)-3,5-didecoxy-anilino]acetic acid
SMILES	c1c(cc(cc1OCCCCCCCCCC)OCCCCCCCCCC)N(CC(=O)O)CC(=O)O
Canonical_SMILES	CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(c1)N(CC(=O)O)CC(=O)O
InChI	1/C30H51NO6/c1-3-5-7-9-11-13-15-17-19-36-27-21-26(31(24-29(32)33)25-30(34)35)22-28(23-27)37-20-18-16-14-12-10-8-6-4-2/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C30H51NO6/c1-3-5-7-9-11-13-15-17-19-36-27-21-26(31(24-29(32)33)25-30(34)35)22-28(23-27)37-20-18-16-14-12-10-8-6-4-2/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)
AuxInfo	1/1/N:9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,11,12,4,5,6,7,8,31,32,34,33,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(29,30)(32,33,34,35)(36,37)/gE:(1,2)/F:9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,11,12,4,5,6,7,8,31,34,32,35,33,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(29,30)(32,34)(33,35)(36,37)/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s4s11s12;d7;d8;s7;s8;s5s29;s6s30;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s29;s29;s30;s30;s34;s35;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7299,-2.0038,0;-3.4663,.9937,0;10.4003,4.9837,0;-8.6603,8.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;9.5335,4.4849,0;-7.7942,7.5104,0;8.6668,3.9862,0;-6.9282,7.0104,0;7.8,3.4874,0;-6.0622,6.5104,0;6.9333,2.9887,0;-5.1962,6.0104,0;6.0665,2.49,0;-4.3301,5.5104,0;5.1998,1.9912,0;-3.4641,5.0104,0;4.333,1.4925,0;-2.5981,4.5104,0;3.4663,.9937,0;-1.7321,4.0104,0;2.5995,.495,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.5952,-2.505,0;-3.4678,1.9937,0;-.8631,-2.5025,0;-4.3316,.4925,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.6497,4.5503,0;10.1509,5.4171,0;10.8337,5.233,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-2.3502,.9284,0;-2.8489,.0616,0;9.2842,4.9183,0;9.7829,4.0516,0;-7.5442,7.9434,0;-8.0442,7.0774,0;8.4174,4.4196,0;8.9162,3.5528,0;-6.6782,7.4434,0;-7.1782,6.5774,0;7.5507,3.9208,0;8.0494,3.0541,0;-5.8122,6.9434,0;-6.3122,6.0774,0;6.6839,3.4221,0;7.1827,2.5553,0;-4.9462,6.4434,0;-5.4462,5.5774,0;5.8172,2.9233,0;6.3159,2.0566,0;-4.0801,5.9434,0;-4.5801,5.0774,0;4.9504,2.4246,0;5.4492,1.5578,0;-3.2141,5.4434,0;-3.7141,4.5774,0;4.5824,1.0591,0;4.0837,1.9258,0;-2.3481,4.9434,0;-2.8481,4.0774,0;3.7157,.5604,0;3.2169,1.4271,0;-1.4821,4.4434,0;-1.9821,3.5774,0;2.8489,.0616,0;2.3502,.9284,0;-.616,3.9434,0;-1.116,3.0774,0;-.8624,-3.0025,0;-4.765,.7418,0;
Duplicates	CHEMBL101849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101849.sdf