CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112414 (13612)

Formula C₂₅H₂₈N₂O₅

MW 436.51

InChIKey HLNVPCYKKCOJNW-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 4.5648

PSA 112.65

MR 122.342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.38949

PM7_Total_Energy_ev -5298.07444

PM7_Electronic_Energy_ev -48187.5425

PM7_Dipole_Debye 4.37469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 427.09

PM7_COSMO_Volue_cubic_ang 539.4

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.9400917602996253

OPENEYE_Name 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(1-hydroxy-1-methyl-ethyl)imidazole-4-carboxylic acid

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)C(C)(C)O)C(=O)O)C(=O)O

Canonical_SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)C(=O)O)C(O)(C)C

InChI 1/C25H28N2O5/c1-4-5-10-20-26-22(25(2,3)32)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23(28)29/h6-9,11-14,32H,4-5,10,15H2,1-3H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C25H28N2O5/c1-4-5-10-20-26-22(25(2,3)32)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23(28)29/h6-9,11-14,32H,4-5,10,15H2,1-3H3,(H,28,29)(H,30,31)

AuxInfo 1/1/N:18,19,20,23,24,1,2,3,6,22,7,8,4,5,21,12,9,10,11,15,13,14,16,17,25,26,27,28,30,29,31,32/E:(2,3)(11,12)(13,14)(28,29)(30,31)/F:18,19,20,23,24,1,2,3,6,22,7,8,4,5,21,12,9,10,11,15,13,14,16,17,25,26,27,30,28,31,29,32/E:(2,3)(11,12)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;d13;;s11;s13;;;;s12;s15;s18;s22s23;s14s19s20;s14d15;s13s15s21;d16;d17;s16;s17;s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6592,7.8575,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;1.6196,0,0;2.5378,6.3563,0;-.9512,.3087,0;3.4943,-2.5466,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;2.5423,5.3563,0;-1.6941,-.3608,0;3.4016,6.8602,0;-1.1595,1.2867,0;-1.0906,-1.1713,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.1016,4.3562,0;-.4987,4.3522,0;2.0903,8.1107,0;2.105,2.8517,0;-.4975,2.8477,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;3.8358,6.6121,0;-1.6351,1.441,0;-1.5476,-1.374,0;

Duplicates CHEMBL112414

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112414.sdf

Formula	C₂₅H₂₈N₂O₅
MW	436.51
InChIKey	HLNVPCYKKCOJNW-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	4.5648
PSA	112.65
MR	122.342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.38949
PM7_Total_Energy_ev	-5298.07444
PM7_Electronic_Energy_ev	-48187.5425
PM7_Dipole_Debye	4.37469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	427.09
PM7_COSMO_Volue_cubic_ang	539.4
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.9400917602996253
OPENEYE_Name	2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(1-hydroxy-1-methyl-ethyl)imidazole-4-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)C(C)(C)O)C(=O)O)C(=O)O
Canonical_SMILES	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)C(=O)O)C(O)(C)C
InChI	1/C25H28N2O5/c1-4-5-10-20-26-22(25(2,3)32)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23(28)29/h6-9,11-14,32H,4-5,10,15H2,1-3H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C25H28N2O5/c1-4-5-10-20-26-22(25(2,3)32)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23(28)29/h6-9,11-14,32H,4-5,10,15H2,1-3H3,(H,28,29)(H,30,31)
AuxInfo	1/1/N:18,19,20,23,24,1,2,3,6,22,7,8,4,5,21,12,9,10,11,15,13,14,16,17,25,26,27,28,30,29,31,32/E:(2,3)(11,12)(13,14)(28,29)(30,31)/F:18,19,20,23,24,1,2,3,6,22,7,8,4,5,21,12,9,10,11,15,13,14,16,17,25,26,27,30,28,31,29,32/E:(2,3)(11,12)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;d13;;s11;s13;;;;s12;s15;s18;s22s23;s14s19s20;s14d15;s13s15s21;d16;d17;s16;s17;s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6592,7.8575,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;1.6196,0,0;2.5378,6.3563,0;-.9512,.3087,0;3.4943,-2.5466,0;.5259,-2.349,0;-.8712,-2.5684,0;.8057,1.5907,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;2.5423,5.3563,0;-1.6941,-.3608,0;3.4016,6.8602,0;-1.1595,1.2867,0;-1.0906,-1.1713,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.1016,4.3562,0;-.4987,4.3522,0;2.0903,8.1107,0;2.105,2.8517,0;-.4975,2.8477,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;.2314,-2.7531,0;.8203,-1.9449,0;.93,-2.6434,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.1656,-2.9725,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;3.8358,6.6121,0;-1.6351,1.441,0;-1.5476,-1.374,0;
Duplicates	CHEMBL112414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112414.sdf