CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185455_p7 (2527246)

Formula C₃₅H₃₈N₃O₄

MW 564.7

InChIKey DVIVDEKKHMYZGF-AFHIDZRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 4

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 6.98

logP 5.77298

PSA 96.02

MR 165.21

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.55557

PM7_Total_Energy_ev -6543.04743

PM7_Electronic_Energy_ev -65329.46112

PM7_Dipole_Debye 8.58365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 582.98

PM7_COSMO_Volue_cubic_ang 714.14

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -7.326

PM7_Electronigativity_ev 7.326

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 7.235141008358048

OPENEYE_Name (~{R})-[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[5-(hydroxyamino)-5-oxo-pentyl]-methyl-ammonium

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

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

InChI 1/C35H37N3O4/c1-26-31(14-9-15-33(26)29-12-4-3-5-13-29)25-41-32-18-17-30(23-38(2)19-7-6-16-35(39)37-40)34(21-32)42-24-28-11-8-10-27(20-28)22-36/h3-5,8-15,17-18,20-21,40H,6-7,16,19,23-25H2,1-2H3,(H,37,39)/p+1/fC35H38N3O4/h37-38H/q+1

InChI_3D 1S/C35H37N3O4/c1-26-31(14-9-15-33(26)29-12-4-3-5-13-29)25-41-32-18-17-30(23-38(2)19-7-6-16-35(39)37-40)34(21-32)42-24-28-11-8-10-27(20-28)22-36/h3-5,8-15,17-18,20-21,40H,6-7,16,19,23-25H2,1-2H3,(H,37,39)/p+1

AuxInfo 1/1/N:27,28,2,3,4,33,34,5,6,7,11,8,9,12,10,32,13,14,35,15,16,1,29,30,31,23,17,20,18,22,21,24,19,25,26,36,37,38,39,40,41,42/E:(4,5)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;t1;s26;s28s29s35;d26;s37;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;s35;s35;s37;s40;s38;/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;2.4994,16.2804,0;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;2.5097,15.2805,0;2.5201,14.2806,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;3.3603,16.7893,0;2.551,11.2807,0;1.6283,16.7715,0;3.35,17.7893,0;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;2.0098,15.2753,0;3.0097,15.2856,0;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;3.7958,16.5438,0;3.7804,18.0437,0;3.0509,11.2859,0;

Duplicates CHEMBL5185455_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p7.sdf

Formula	C₃₅H₃₈N₃O₄
MW	564.7
InChIKey	DVIVDEKKHMYZGF-AFHIDZRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	4
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	6.98
logP	5.77298
PSA	96.02
MR	165.21
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.55557
PM7_Total_Energy_ev	-6543.04743
PM7_Electronic_Energy_ev	-65329.46112
PM7_Dipole_Debye	8.58365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	582.98
PM7_COSMO_Volue_cubic_ang	714.14
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-7.326
PM7_Electronigativity_ev	7.326
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	7.235141008358048
OPENEYE_Name	(~{R})-[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[5-(hydroxyamino)-5-oxo-pentyl]-methyl-ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(ccc2C[NH+](C)CCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4
Canonical_SMILES	ONC(=O)CCCC[N@H+](Cc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1)C
InChI	1/C35H37N3O4/c1-26-31(14-9-15-33(26)29-12-4-3-5-13-29)25-41-32-18-17-30(23-38(2)19-7-6-16-35(39)37-40)34(21-32)42-24-28-11-8-10-27(20-28)22-36/h3-5,8-15,17-18,20-21,40H,6-7,16,19,23-25H2,1-2H3,(H,37,39)/p+1/fC35H38N3O4/h37-38H/q+1
InChI_3D	1S/C35H37N3O4/c1-26-31(14-9-15-33(26)29-12-4-3-5-13-29)25-41-32-18-17-30(23-38(2)19-7-6-16-35(39)37-40)34(21-32)42-24-28-11-8-10-27(20-28)22-36/h3-5,8-15,17-18,20-21,40H,6-7,16,19,23-25H2,1-2H3,(H,37,39)/p+1
AuxInfo	1/1/N:27,28,2,3,4,33,34,5,6,7,11,8,9,12,10,32,13,14,35,15,16,1,29,30,31,23,17,20,18,22,21,24,19,25,26,36,37,38,39,40,41,42/E:(4,5)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;t1;s26;s28s29s35;d26;s37;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;s35;s35;s37;s40;s38;/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;2.4994,16.2804,0;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;2.5097,15.2805,0;2.5201,14.2806,0;2.5304,13.2806,0;2.5407,12.2807,0;9.5204,9.3268,0;3.3603,16.7893,0;2.551,11.2807,0;1.6283,16.7715,0;3.35,17.7893,0;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;2.0098,15.2753,0;3.0097,15.2856,0;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;3.7958,16.5438,0;3.7804,18.0437,0;3.0509,11.2859,0;
Duplicates	CHEMBL5185455_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p7.sdf