CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111847 (12937)

Formula C₃₃H₄₁N₃O₆

MW 575.7

InChIKey ADQJHBBBDIQCIK-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 6.7503

PSA 119.01

MR 162.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.97975

PM7_Total_Energy_ev -6936.86562

PM7_Electronic_Energy_ev -79617.0406

PM7_Dipole_Debye 5.56018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.93

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 489.75

PM7_COSMO_Volue_cubic_ang 728.55

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 7.93

PM7_Energy_Gap_ev 6.782

PM7_Global_Hardness_ev 3.391

PM7_Global_Softness_ev 0.29489826010026543

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -0.84775

PM7_Electrophilicity_ev 3.03782379828959

OPENEYE_Name 2-[2-[[4-[[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-6-methoxy-phenoxy]pyridine-3-carboxylic acid

SMILES c1cc(c(c(c1)OC)Oc2c(cccn2)C(=O)O)CNc3ccc(cc3)CNC(=O)COC4CC(CCC4C(C)C)C

Canonical_SMILES COc1cccc(c1Oc1ncccc1C(=O)O)CNc1ccc(cc1)CNC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI 1/C33H41N3O6/c1-21(2)26-15-10-22(3)17-29(26)41-20-30(37)36-18-23-11-13-25(14-12-23)35-19-24-7-5-9-28(40-4)31(24)42-32-27(33(38)39)8-6-16-34-32/h5-9,11-14,16,21-22,26,29,35H,10,15,17-20H2,1-4H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C33H41N3O6/c1-21(2)26-15-10-22(3)17-29(26)41-20-30(37)36-18-23-11-13-25(14-12-23)35-19-24-7-5-9-28(40-4)31(24)42-32-27(33(38)39)8-6-16-34-32/h5-9,11-14,16,21-22,26,29,35H,10,15,17-20H2,1-4H3,(H,36,37)(H,38,39)/t22-,26+,29-/m1/s1

AuxInfo 1/1/N:27,28,26,29,1,2,4,3,9,20,5,6,7,8,21,10,22,30,31,32,33,23,12,13,14,24,11,15,25,19,16,17,18,34,35,36,38,37,39,41,42,40/E:(1,2)(11,12)(13,14)(38,39)/F:27,28,26,29,1,2,4,3,9,20,5,6,7,8,21,10,22,30,31,32,33,23,12,13,14,24,11,15,25,19,16,17,18,34,35,36,38,39,37,41,42,40/E:(1,2)(11,12)(13,14)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;s1;s2;s3;s5d6;s4;s7d8;d9;d13s15;d11;s11;;;s20;;s20s22;s21;s22s24;s23;;;;s12;s13;s19;s24s27s28;d10s17;s14s31;s19s30;d18;d19;s18;s16s17;s15s29;s25s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;s39;/rC:1.7461,5.7605,0;-.8675,.4975,0;;.8771,5.2656,0;-3.4707,3.7912,0;-2.5944,5.2886,0;-2.6032,3.2835,0;-1.7268,4.7809,0;2.6121,5.2605,0;-.8675,1.5027,0;.8675,.4975,0;-3.4619,4.7912,0;.8742,4.2604,0;-1.7268,3.7757,0;2.6092,4.2553,0;1.7402,3.7501,0;.8675,1.5027,0;1.7328,-.0038,0;-5.1821,6.8014,0;-10.3998,8.3542,0;-9.7623,7.5837,0;-9.0662,9.4642,0;-10.0568,9.2936,0;-8.7717,7.7544,0;-8.4186,8.6955,0;-10.0516,11.0436,0;-7.782,5.9985,0;-8.7879,5.0045,0;3.4752,2.7553,0;-4.325,5.2963,0;.0052,3.7655,0;-6.0452,7.3065,0;-8.782,6.0044,0;0,2.0104,0;-.8638,3.2706,0;-5.188,5.8014,0;2.5995,.495,0;-4.3132,7.2963,0;1.7313,-1.0038,0;1.735,2.0001,0;3.4752,3.7553,0;-6.9083,7.8116,0;1.7476,6.2605,0;-1.3001,.2469,0;0,-.5,0;.4452,5.5175,0;-3.9056,3.5444,0;-2.5921,5.7886,0;-2.6076,2.7835,0;-1.2931,5.0296,0;3.0455,5.5098,0;-1.3012,1.7514,0;-10.8321,8.6055,0;-10.7231,7.9728,0;-10.1967,7.3363,0;-9.5936,7.1131,0;-8.6332,9.7142,0;-9.2363,9.9344,0;-10.5491,9.3814,0;-8.28,7.6637,0;-8.0965,9.0779,0;-9.5516,11.0421,0;-10.5516,11.045,0;-10.0502,11.5436,0;-7.785,5.4985,0;-7.7791,6.4985,0;-7.282,5.9956,0;-9.2879,5.0074,0;-8.2879,5.0015,0;-8.7908,4.5045,0;3.9752,2.7553,0;2.9752,2.7553,0;3.4752,2.2553,0;-4.5775,4.8648,0;-4.0724,5.7278,0;.2526,3.331,0;-.2422,4.2,0;-5.7926,7.738,0;-6.2977,6.8749,0;-9.282,6.0074,0;-.8667,2.7706,0;-5.6225,5.554,0;2.164,-1.2544,0;

Duplicates CHEMBL111847

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111847.sdf

Formula	C₃₃H₄₁N₃O₆
MW	575.7
InChIKey	ADQJHBBBDIQCIK-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	6.7503
PSA	119.01
MR	162.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.97975
PM7_Total_Energy_ev	-6936.86562
PM7_Electronic_Energy_ev	-79617.0406
PM7_Dipole_Debye	5.56018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.93
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	489.75
PM7_COSMO_Volue_cubic_ang	728.55
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	7.93
PM7_Energy_Gap_ev	6.782
PM7_Global_Hardness_ev	3.391
PM7_Global_Softness_ev	0.29489826010026543
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-0.84775
PM7_Electrophilicity_ev	3.03782379828959
OPENEYE_Name	2-[2-[[4-[[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-6-methoxy-phenoxy]pyridine-3-carboxylic acid
SMILES	c1cc(c(c(c1)OC)Oc2c(cccn2)C(=O)O)CNc3ccc(cc3)CNC(=O)COC4CC(CCC4C(C)C)C
Canonical_SMILES	COc1cccc(c1Oc1ncccc1C(=O)O)CNc1ccc(cc1)CNC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI	1/C33H41N3O6/c1-21(2)26-15-10-22(3)17-29(26)41-20-30(37)36-18-23-11-13-25(14-12-23)35-19-24-7-5-9-28(40-4)31(24)42-32-27(33(38)39)8-6-16-34-32/h5-9,11-14,16,21-22,26,29,35H,10,15,17-20H2,1-4H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C33H41N3O6/c1-21(2)26-15-10-22(3)17-29(26)41-20-30(37)36-18-23-11-13-25(14-12-23)35-19-24-7-5-9-28(40-4)31(24)42-32-27(33(38)39)8-6-16-34-32/h5-9,11-14,16,21-22,26,29,35H,10,15,17-20H2,1-4H3,(H,36,37)(H,38,39)/t22-,26+,29-/m1/s1
AuxInfo	1/1/N:27,28,26,29,1,2,4,3,9,20,5,6,7,8,21,10,22,30,31,32,33,23,12,13,14,24,11,15,25,19,16,17,18,34,35,36,38,37,39,41,42,40/E:(1,2)(11,12)(13,14)(38,39)/F:27,28,26,29,1,2,4,3,9,20,5,6,7,8,21,10,22,30,31,32,33,23,12,13,14,24,11,15,25,19,16,17,18,34,35,36,38,39,37,41,42,40/E:(1,2)(11,12)(13,14)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;s1;s2;s3;s5d6;s4;s7d8;d9;d13s15;d11;s11;;;s20;;s20s22;s21;s22s24;s23;;;;s12;s13;s19;s24s27s28;d10s17;s14s31;s19s30;d18;d19;s18;s16s17;s15s29;s25s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;s39;/rC:1.7461,5.7605,0;-.8675,.4975,0;;.8771,5.2656,0;-3.4707,3.7912,0;-2.5944,5.2886,0;-2.6032,3.2835,0;-1.7268,4.7809,0;2.6121,5.2605,0;-.8675,1.5027,0;.8675,.4975,0;-3.4619,4.7912,0;.8742,4.2604,0;-1.7268,3.7757,0;2.6092,4.2553,0;1.7402,3.7501,0;.8675,1.5027,0;1.7328,-.0038,0;-5.1821,6.8014,0;-10.3998,8.3542,0;-9.7623,7.5837,0;-9.0662,9.4642,0;-10.0568,9.2936,0;-8.7717,7.7544,0;-8.4186,8.6955,0;-10.0516,11.0436,0;-7.782,5.9985,0;-8.7879,5.0045,0;3.4752,2.7553,0;-4.325,5.2963,0;.0052,3.7655,0;-6.0452,7.3065,0;-8.782,6.0044,0;0,2.0104,0;-.8638,3.2706,0;-5.188,5.8014,0;2.5995,.495,0;-4.3132,7.2963,0;1.7313,-1.0038,0;1.735,2.0001,0;3.4752,3.7553,0;-6.9083,7.8116,0;1.7476,6.2605,0;-1.3001,.2469,0;0,-.5,0;.4452,5.5175,0;-3.9056,3.5444,0;-2.5921,5.7886,0;-2.6076,2.7835,0;-1.2931,5.0296,0;3.0455,5.5098,0;-1.3012,1.7514,0;-10.8321,8.6055,0;-10.7231,7.9728,0;-10.1967,7.3363,0;-9.5936,7.1131,0;-8.6332,9.7142,0;-9.2363,9.9344,0;-10.5491,9.3814,0;-8.28,7.6637,0;-8.0965,9.0779,0;-9.5516,11.0421,0;-10.5516,11.045,0;-10.0502,11.5436,0;-7.785,5.4985,0;-7.7791,6.4985,0;-7.282,5.9956,0;-9.2879,5.0074,0;-8.2879,5.0015,0;-8.7908,4.5045,0;3.9752,2.7553,0;2.9752,2.7553,0;3.4752,2.2553,0;-4.5775,4.8648,0;-4.0724,5.7278,0;.2526,3.331,0;-.2422,4.2,0;-5.7926,7.738,0;-6.2977,6.8749,0;-9.282,6.0074,0;-.8667,2.7706,0;-5.6225,5.554,0;2.164,-1.2544,0;
Duplicates	CHEMBL111847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111847.sdf