CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112242_t0 (13405)

Formula C₂₄H₃₅N₃O₆

MW 461.56

InChIKey UXNUWZCKACDTJY-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.8643

PSA 128.53

MR 131.065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.39787

PM7_Total_Energy_ev -5749.19016

PM7_Electronic_Energy_ev -51633.06089

PM7_Dipole_Debye 2.93387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 482.2

PM7_COSMO_Volue_cubic_ang 562.81

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.1703853364149976

OPENEYE_Name 1-[3-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]-4-nitro-phenyl]piperidine-4-carboxylic acid

SMILES c1cc(c(cc1N2CCC(CC2)C(=O)O)NC(=O)COC3CC(CCC3C(C)C)C)[N+](=O)[O-]

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Nc1cc(ccc1[N](=O)O)N1CC[C@H](CC1)C(=O)O)C(C)C

InChI 1/C24H35N3O6/c1-15(2)19-6-4-16(3)12-22(19)33-14-23(28)25-20-13-18(5-7-21(20)27(31)32)26-10-8-17(9-11-26)24(29)30/h5,7,13,15-17,19,22H,4,6,8-12,14H2,1-3H3,(H,25,28)(H,29,30)/f/h25,29H

InChI_3D 1S/C24H36N3O6/c1-15(2)19-6-4-16(3)12-22(19)33-14-23(28)25-20-13-18(5-7-21(20)27(31)32)26-10-8-17(9-11-26)24(29)30/h5,7,13,15-17,19,22H,4,6,8-12,14H2,1-3H3,(H,25,28)(H,29,30)(H,31,32)/t16-,19+,22-/m1/s1

AuxInfo 1/1/N:21,22,20,9,1,10,2,11,12,14,15,13,3,23,24,17,16,4,18,5,6,19,8,7,26,25,27,30,29,32,28,31,33/E:(1,2)(8,9)(10,11)(29,30)(31,32)/F:21,22,20,9,1,10,2,11,12,14,15,13,3,23,24,17,16,4,18,5,6,19,8,7,26,25,27,30,32,29,28,31,33/E:(1,2)(8,9)(10,11)(31,32)/CRV:27.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;s8;s18s21s22;s4s14s15;s5s8;s6;s27;d7;d8;d27;s7;s19s23;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s32;/rC:.8675,3.5079,0;.8675,4.5131,0;-.8675,3.5079,0;0,3.0104,0;-.8675,4.5131,0;0,5.0208,0;1.1236,-1.3417,0;-2.5995,4.508,0;-7.8308,6.0146,0;-7.1864,5.2498,0;-.8675,.4975,0;.8675,.4975,0;-6.507,7.1363,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.4961,6.9569,0;-6.1974,5.4292,0;-5.8527,6.3734,0;-7.5064,8.7069,0;-5.1922,3.6822,0;-6.1893,2.6792,0;-3.467,5.0054,0;-6.1922,3.6792,0;0,2.0104,0;-1.735,5.0105,0;0,6.0208,0;.866,6.5208,0;.7807,-2.281,0;-2.5966,3.508,0;-.866,6.5208,0;2.1086,-1.169,0;-4.3345,5.5029,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3002,3.2573,0;-8.2653,6.262,0;-8.1507,5.6303,0;-7.6187,4.9985,0;-7.0136,4.7806,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.0763,7.3902,0;-6.6813,7.605,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-7.9891,7.0404,0;-5.7049,5.3429,0;-5.5339,6.7586,0;-7.0064,8.7098,0;-8.0064,8.704,0;-7.5093,9.2069,0;-5.1907,3.1822,0;-5.1937,4.1822,0;-4.6922,3.6836,0;-6.6893,2.6777,0;-5.6893,2.6807,0;-6.1878,2.1792,0;-3.2183,5.4392,0;-3.7158,4.5717,0;-6.6922,3.6777,0;-1.7365,5.5105,0;2.4296,-1.5523,0;

Duplicates CHEMBL112242_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112242_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112242_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112242_t0.sdf

Formula	C₂₄H₃₅N₃O₆
MW	461.56
InChIKey	UXNUWZCKACDTJY-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.8643
PSA	128.53
MR	131.065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.39787
PM7_Total_Energy_ev	-5749.19016
PM7_Electronic_Energy_ev	-51633.06089
PM7_Dipole_Debye	2.93387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	482.2
PM7_COSMO_Volue_cubic_ang	562.81
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.1703853364149976
OPENEYE_Name	1-[3-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]-4-nitro-phenyl]piperidine-4-carboxylic acid
SMILES	c1cc(c(cc1N2CCC(CC2)C(=O)O)NC(=O)COC3CC(CCC3C(C)C)C)[N+](=O)[O-]
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Nc1cc(ccc1[N](=O)O)N1CC[C@H](CC1)C(=O)O)C(C)C
InChI	1/C24H35N3O6/c1-15(2)19-6-4-16(3)12-22(19)33-14-23(28)25-20-13-18(5-7-21(20)27(31)32)26-10-8-17(9-11-26)24(29)30/h5,7,13,15-17,19,22H,4,6,8-12,14H2,1-3H3,(H,25,28)(H,29,30)/f/h25,29H
InChI_3D	1S/C24H36N3O6/c1-15(2)19-6-4-16(3)12-22(19)33-14-23(28)25-20-13-18(5-7-21(20)27(31)32)26-10-8-17(9-11-26)24(29)30/h5,7,13,15-17,19,22H,4,6,8-12,14H2,1-3H3,(H,25,28)(H,29,30)(H,31,32)/t16-,19+,22-/m1/s1
AuxInfo	1/1/N:21,22,20,9,1,10,2,11,12,14,15,13,3,23,24,17,16,4,18,5,6,19,8,7,26,25,27,30,29,32,28,31,33/E:(1,2)(8,9)(10,11)(29,30)(31,32)/F:21,22,20,9,1,10,2,11,12,14,15,13,3,23,24,17,16,4,18,5,6,19,8,7,26,25,27,30,32,29,28,31,33/E:(1,2)(8,9)(10,11)(31,32)/CRV:27.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;s8;s18s21s22;s4s14s15;s5s8;s6;s27;d7;d8;d27;s7;s19s23;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s32;/rC:.8675,3.5079,0;.8675,4.5131,0;-.8675,3.5079,0;0,3.0104,0;-.8675,4.5131,0;0,5.0208,0;1.1236,-1.3417,0;-2.5995,4.508,0;-7.8308,6.0146,0;-7.1864,5.2498,0;-.8675,.4975,0;.8675,.4975,0;-6.507,7.1363,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.4961,6.9569,0;-6.1974,5.4292,0;-5.8527,6.3734,0;-7.5064,8.7069,0;-5.1922,3.6822,0;-6.1893,2.6792,0;-3.467,5.0054,0;-6.1922,3.6792,0;0,2.0104,0;-1.735,5.0105,0;0,6.0208,0;.866,6.5208,0;.7807,-2.281,0;-2.5966,3.508,0;-.866,6.5208,0;2.1086,-1.169,0;-4.3345,5.5029,0;1.3001,3.2573,0;1.3012,4.7618,0;-1.3002,3.2573,0;-8.2653,6.262,0;-8.1507,5.6303,0;-7.6187,4.9985,0;-7.0136,4.7806,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.0763,7.3902,0;-6.6813,7.605,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-7.9891,7.0404,0;-5.7049,5.3429,0;-5.5339,6.7586,0;-7.0064,8.7098,0;-8.0064,8.704,0;-7.5093,9.2069,0;-5.1907,3.1822,0;-5.1937,4.1822,0;-4.6922,3.6836,0;-6.6893,2.6777,0;-5.6893,2.6807,0;-6.1878,2.1792,0;-3.2183,5.4392,0;-3.7158,4.5717,0;-6.6922,3.6777,0;-1.7365,5.5105,0;2.4296,-1.5523,0;
Duplicates	CHEMBL112242_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112242_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112242_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112242_t0.sdf