CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112156_t0 (13304)

Formula C₂₆H₃₅N₃O₅

MW 469.58

InChIKey OTDXWTORNPMHHR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 5.8846

PSA 120.25

MR 134.122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.47105

PM7_Total_Energy_ev -5698.77987

PM7_Electronic_Energy_ev -48506.51548

PM7_Dipole_Debye 10.36091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 517.6

PM7_COSMO_Volue_cubic_ang 585.16

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 3.583309578434184

OPENEYE_Name ~{N}-[[4-[(2-hydroxy-5-nitro-phenyl)methylamino]phenyl]methyl]-2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetamide

SMILES c1cc(ccc1CNC(=O)COC2CC(CCC2C(C)C)C)NCc3cc(ccc3O)[N+](=O)[O-]

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCc1ccc(cc1)NCc1cc(ccc1O)[N](=O)O)C(C)C

InChI 1/C26H35N3O5/c1-17(2)23-10-4-18(3)12-25(23)34-16-26(31)28-14-19-5-7-21(8-6-19)27-15-20-13-22(29(32)33)9-11-24(20)30/h5-9,11,13,17-18,23,25,27,30H,4,10,12,14-16H2,1-3H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H36N3O5/c1-17(2)23-10-4-18(3)12-25(23)34-16-26(31)28-14-19-5-7-21(8-6-19)27-15-20-13-22(29(32)33)9-11-24(20)30/h5-9,11,13,17-18,23,25,27,30H,4,10,12,14-16H2,1-3H3,(H,28,31)(H,32,33)/t18-,23+,25-/m1/s1

AuxInfo 1/1/N:21,22,20,14,1,2,3,4,5,15,6,16,7,23,24,25,26,17,8,9,10,11,18,12,19,13,27,28,29,33,31,30,32,34/E:(1,2)(5,6)(7,8)(32,33)/F:m/E:m/CRV:29.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s14;;s14s16;s15;s16s18;s17;;;s8;s9;s13;s18s21s22;s10s24;s13s23;s11;s29;d13;d29;s12;s19s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.473,5.0052,0;-2.604,5.5104,0;-2.6011,3.5052,0;;-1.7321,4.0104,0;0,2.0104,0;-3.4672,4.0052,0;-1.7291,5.0155,0;.866,-2.5,0;6.0928,-.978,0;5.4507,-1.7447,0;4.7658,.1399,0;5.7553,-.0366,0;4.4611,-1.5682,0;4.1136,-.625,0;5.7605,1.7134,0;3.4611,-3.3182,0;4.4611,-4.3182,0;0,-1,0;-.866,3.5104,0;1.7321,-2,0;4.4611,-3.3182,0;0,3.0104,0;0,-2,0;-4.3317,3.5027,0;-4.3288,2.5027,0;.866,-3.5,0;-5.1992,4.0001,0;-.8645,5.5181,0;2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9071,5.2533,0;-2.6069,6.0104,0;-2.6003,3.0052,0;6.5265,-.7293,0;6.4138,-1.3613,0;5.8837,-1.9947,0;5.2792,-2.2143,0;4.3342,.3924,0;4.9386,.609,0;6.2481,.0483,0;3.9689,-1.656,0;3.7937,-.2407,0;6.2605,1.7119,0;5.2605,1.7148,0;5.7619,2.2134,0;3.4611,-3.8182,0;3.4611,-2.8182,0;2.9611,-3.3182,0;4.9611,-4.3182,0;3.9611,-4.3182,0;4.4611,-4.8182,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;1.4821,-1.567,0;1.9821,-2.433,0;4.9611,-3.3182,0;.433,3.2604,0;-.433,-2.25,0;-.866,6.0181,0;

Duplicates CHEMBL112156_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112156_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112156_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112156_t0.sdf

Formula	C₂₆H₃₅N₃O₅
MW	469.58
InChIKey	OTDXWTORNPMHHR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	5.8846
PSA	120.25
MR	134.122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.47105
PM7_Total_Energy_ev	-5698.77987
PM7_Electronic_Energy_ev	-48506.51548
PM7_Dipole_Debye	10.36091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	517.6
PM7_COSMO_Volue_cubic_ang	585.16
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	3.583309578434184
OPENEYE_Name	~{N}-[[4-[(2-hydroxy-5-nitro-phenyl)methylamino]phenyl]methyl]-2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetamide
SMILES	c1cc(ccc1CNC(=O)COC2CC(CCC2C(C)C)C)NCc3cc(ccc3O)[N+](=O)[O-]
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCc1ccc(cc1)NCc1cc(ccc1O)[N](=O)O)C(C)C
InChI	1/C26H35N3O5/c1-17(2)23-10-4-18(3)12-25(23)34-16-26(31)28-14-19-5-7-21(8-6-19)27-15-20-13-22(29(32)33)9-11-24(20)30/h5-9,11,13,17-18,23,25,27,30H,4,10,12,14-16H2,1-3H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H36N3O5/c1-17(2)23-10-4-18(3)12-25(23)34-16-26(31)28-14-19-5-7-21(8-6-19)27-15-20-13-22(29(32)33)9-11-24(20)30/h5-9,11,13,17-18,23,25,27,30H,4,10,12,14-16H2,1-3H3,(H,28,31)(H,32,33)/t18-,23+,25-/m1/s1
AuxInfo	1/1/N:21,22,20,14,1,2,3,4,5,15,6,16,7,23,24,25,26,17,8,9,10,11,18,12,19,13,27,28,29,33,31,30,32,34/E:(1,2)(5,6)(7,8)(32,33)/F:m/E:m/CRV:29.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;;s14;;s14s16;s15;s16s18;s17;;;s8;s9;s13;s18s21s22;s10s24;s13s23;s11;s29;d13;d29;s12;s19s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.473,5.0052,0;-2.604,5.5104,0;-2.6011,3.5052,0;;-1.7321,4.0104,0;0,2.0104,0;-3.4672,4.0052,0;-1.7291,5.0155,0;.866,-2.5,0;6.0928,-.978,0;5.4507,-1.7447,0;4.7658,.1399,0;5.7553,-.0366,0;4.4611,-1.5682,0;4.1136,-.625,0;5.7605,1.7134,0;3.4611,-3.3182,0;4.4611,-4.3182,0;0,-1,0;-.866,3.5104,0;1.7321,-2,0;4.4611,-3.3182,0;0,3.0104,0;0,-2,0;-4.3317,3.5027,0;-4.3288,2.5027,0;.866,-3.5,0;-5.1992,4.0001,0;-.8645,5.5181,0;2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9071,5.2533,0;-2.6069,6.0104,0;-2.6003,3.0052,0;6.5265,-.7293,0;6.4138,-1.3613,0;5.8837,-1.9947,0;5.2792,-2.2143,0;4.3342,.3924,0;4.9386,.609,0;6.2481,.0483,0;3.9689,-1.656,0;3.7937,-.2407,0;6.2605,1.7119,0;5.2605,1.7148,0;5.7619,2.2134,0;3.4611,-3.8182,0;3.4611,-2.8182,0;2.9611,-3.3182,0;4.9611,-4.3182,0;3.9611,-4.3182,0;4.4611,-4.8182,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;1.4821,-1.567,0;1.9821,-2.433,0;4.9611,-3.3182,0;.433,3.2604,0;-.433,-2.25,0;-.866,6.0181,0;
Duplicates	CHEMBL112156_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112156_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112156_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112156_t0.sdf