CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195421_p7 (2538140)

Formula C₃₄H₃₆N₃O₄

MW 550.68

InChIKey WEKWZFVXOLQEJH-PXIBWAPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.48

logP 5.38288

PSA 96.02

MR 160.403

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.77657

PM7_Total_Energy_ev -6393.04849

PM7_Electronic_Energy_ev -63627.70326

PM7_Dipole_Debye 18.49762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.936

PM7_LUMO_Energy_ev -3.468

PM7_COSMO_Area_square_ang 561.41

PM7_COSMO_Volue_cubic_ang 693.49

PM7_Electron_Affinity_ev 3.468

PM7_Ionization_Energy_ev 10.936

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -7.202

PM7_Electronigativity_ev 7.202

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 6.945474558114622

OPENEYE_Name (~{S})-[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[4-(hydroxyamino)-4-oxo-butyl]-methyl-ammonium

SMILES C(#N)c1cccc(c1)COc2cc(ccc2C[NH+](C)CCCC(=O)NO)OCc3cccc(c3C)c4ccccc4

Canonical_SMILES ONC(=O)CCC[N@@H+](Cc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1)C

InChI 1/C34H35N3O4/c1-25-30(13-7-14-32(25)28-11-4-3-5-12-28)24-40-31-17-16-29(22-37(2)18-8-15-34(38)36-39)33(20-31)41-23-27-10-6-9-26(19-27)21-35/h3-7,9-14,16-17,19-20,39H,8,15,18,22-24H2,1-2H3,(H,36,38)/p+1/fC34H36N3O4/h36-37H/q+1

InChI_3D 1S/C34H35N3O4/c1-25-30(13-7-14-32(25)28-11-4-3-5-12-28)24-40-31-17-16-29(22-37(2)18-8-15-34(38)36-39)33(20-31)41-23-27-10-6-9-26(19-27)21-35/h3-7,9-14,16-17,19-20,39H,8,15,18,22-24H2,1-2H3,(H,36,38)/p+1

AuxInfo 1/1/N:27,28,2,3,4,5,6,33,7,11,8,9,12,10,32,13,14,34,15,16,1,29,30,31,23,17,20,18,22,21,24,19,25,26,35,36,37,38,39,40,41/E:(4,5)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;d13;;;s1s7d15;d8s9;s10s18;d11s15;d12;s13;d19s21;s14d16;s16d22;;s23;;s22;s20;s21;s26;s32;s33;t1;s26;s28s29s34;d26;s36;s24s31;s25s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s39;s37;/rC:8.6573,8.8217,0;;-.8675,.4975,0;.8675,.4975,0;6.9378,6.8077,0;-.8721,5.2605,0;7.7987,7.3166,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;6.0636,7.3039,0;-.0089,5.7655,0;1.7048,8.7718,0;1.715,7.7719,0;6.9201,8.8128,0;3.4501,7.7847,0;7.7943,8.3166,0;0,2.0104,0;0,3.7604,0;6.0503,8.3089,0;.8631,5.2655,0;2.5716,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;3.4486,8.7898,0;2.5097,15.2805,0;1.7395,3.763,0;1.551,11.2704,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;2.5201,14.2806,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;3.3706,15.7894,0;2.551,11.2807,0;1.6386,15.7715,0;3.3603,16.7893,0;2.5892,6.2757,0;4.311,9.2962,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.9422,6.3077,0;-1.3058,5.5092,0;8.2336,7.0698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;5.6332,7.0494,0;-.0111,6.2655,0;1.2696,9.018,0;1.2838,7.5187,0;6.9179,9.3128,0;3.8842,7.5366,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;1.5459,11.7704,0;1.5562,10.7704,0;1.051,11.2653,0;3.0612,10.2859,0;2.0613,10.2756,0;5.4274,9.2374,0;4.9338,8.3677,0;1.9787,5.3391,0;1.4736,6.2021,0;2.0201,14.2754,0;3.02,14.2857,0;2.0304,13.2755,0;3.0303,13.2858,0;2.0407,12.2755,0;3.0406,12.2858,0;3.8061,15.5439,0;3.7907,17.0438,0;3.0509,11.2859,0;

Duplicates CHEMBL5195421_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195421_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195421_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195421_p7.sdf

Formula	C₃₄H₃₆N₃O₄
MW	550.68
InChIKey	WEKWZFVXOLQEJH-PXIBWAPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.48
logP	5.38288
PSA	96.02
MR	160.403
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.77657
PM7_Total_Energy_ev	-6393.04849
PM7_Electronic_Energy_ev	-63627.70326
PM7_Dipole_Debye	18.49762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.936
PM7_LUMO_Energy_ev	-3.468
PM7_COSMO_Area_square_ang	561.41
PM7_COSMO_Volue_cubic_ang	693.49
PM7_Electron_Affinity_ev	3.468
PM7_Ionization_Energy_ev	10.936
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-7.202
PM7_Electronigativity_ev	7.202
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	6.945474558114622
OPENEYE_Name	(~{S})-[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[4-(hydroxyamino)-4-oxo-butyl]-methyl-ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(ccc2C[NH+](C)CCCC(=O)NO)OCc3cccc(c3C)c4ccccc4
Canonical_SMILES	ONC(=O)CCC[N@@H+](Cc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1)C
InChI	1/C34H35N3O4/c1-25-30(13-7-14-32(25)28-11-4-3-5-12-28)24-40-31-17-16-29(22-37(2)18-8-15-34(38)36-39)33(20-31)41-23-27-10-6-9-26(19-27)21-35/h3-7,9-14,16-17,19-20,39H,8,15,18,22-24H2,1-2H3,(H,36,38)/p+1/fC34H36N3O4/h36-37H/q+1
InChI_3D	1S/C34H35N3O4/c1-25-30(13-7-14-32(25)28-11-4-3-5-12-28)24-40-31-17-16-29(22-37(2)18-8-15-34(38)36-39)33(20-31)41-23-27-10-6-9-26(19-27)21-35/h3-7,9-14,16-17,19-20,39H,8,15,18,22-24H2,1-2H3,(H,36,38)/p+1
AuxInfo	1/1/N:27,28,2,3,4,5,6,33,7,11,8,9,12,10,32,13,14,34,15,16,1,29,30,31,23,17,20,18,22,21,24,19,25,26,35,36,37,38,39,40,41/E:(4,5)(11,12)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;d13;;;s1s7d15;d8s9;s10s18;d11s15;d12;s13;d19s21;s14d16;s16d22;;s23;;s22;s20;s21;s26;s32;s33;t1;s26;s28s29s34;d26;s36;s24s31;s25s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s39;s37;/rC:8.6573,8.8217,0;;-.8675,.4975,0;.8675,.4975,0;6.9378,6.8077,0;-.8721,5.2605,0;7.7987,7.3166,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;6.0636,7.3039,0;-.0089,5.7655,0;1.7048,8.7718,0;1.715,7.7719,0;6.9201,8.8128,0;3.4501,7.7847,0;7.7943,8.3166,0;0,2.0104,0;0,3.7604,0;6.0503,8.3089,0;.8631,5.2655,0;2.5716,9.2808,0;.872,4.2604,0;2.5833,7.2757,0;3.4486,8.7898,0;2.5097,15.2805,0;1.7395,3.763,0;1.551,11.2704,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;2.5201,14.2806,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;3.3706,15.7894,0;2.551,11.2807,0;1.6386,15.7715,0;3.3603,16.7893,0;2.5892,6.2757,0;4.311,9.2962,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.9422,6.3077,0;-1.3058,5.5092,0;8.2336,7.0698,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;5.6332,7.0494,0;-.0111,6.2655,0;1.2696,9.018,0;1.2838,7.5187,0;6.9179,9.3128,0;3.8842,7.5366,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;1.5459,11.7704,0;1.5562,10.7704,0;1.051,11.2653,0;3.0612,10.2859,0;2.0613,10.2756,0;5.4274,9.2374,0;4.9338,8.3677,0;1.9787,5.3391,0;1.4736,6.2021,0;2.0201,14.2754,0;3.02,14.2857,0;2.0304,13.2755,0;3.0303,13.2858,0;2.0407,12.2755,0;3.0406,12.2858,0;3.8061,15.5439,0;3.7907,17.0438,0;3.0509,11.2859,0;
Duplicates	CHEMBL5195421_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195421_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195421_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195421_p7.sdf