CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185455_p0 (2527245)

Formula C₃₅H₃₇N₃O₄

MW 563.7

InChIKey DVIVDEKKHMYZGF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.98

logP 7.19008

PSA 94.82

MR 163.952

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.36058

PM7_Total_Energy_ev -6535.33168

PM7_Electronic_Energy_ev -64626.15973

PM7_Dipole_Debye 8.19081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 587

PM7_COSMO_Volue_cubic_ang 714.74

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.230157066546531

OPENEYE_Name 5-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-methyl-amino]pentanehydroxamic acid

SMILES C(#N)c1cccc(c1)COc2cc(ccc2CN(C)CCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4

Canonical_SMILES ONC(=O)CCCCN(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)/f/h37H

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)

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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3152,10.304,0;;-.8675,.4975,0;.8675,.4975,0;6.9177,9.8143,0;-.8721,5.2605,0;6.048,10.308,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;6.9222,8.8092,0;-.0089,5.7655,0;4.3323,4.2822,0;3.4655,4.7808,0;5.1872,8.8014,0;4.3264,6.2873,0;5.1827,9.8066,0;0,2.0104,0;0,3.7604,0;6.057,8.2976,0;.8631,5.2655,0;5.2006,4.7886,0;.872,4.2604,0;3.4581,5.7808,0;5.2021,5.7938,0;6.9417,-1.2088,0;1.7395,3.763,0;7.7994,4.2925,0;6.0674,4.2899,0;6.0614,7.2976,0;1.7261,5.7706,0;6.9402,-.2088,0;6.9387,.7912,0;6.9372,1.7912,0;6.9357,2.7912,0;3.4477,10.8014,0;6.0764,-1.7101,0;6.9342,3.7912,0;7.8084,-1.7075,0;6.0779,-2.7101,0;2.5892,6.2757,0;6.0659,6.2976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.3492,10.0669,0;-1.3058,5.5092,0;6.0458,10.808,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;7.357,8.5624,0;-.0111,6.2655,0;4.3338,3.7822,0;3.0336,4.5289,0;4.7546,8.5508,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;8.0501,3.8599,0;7.5488,4.7252,0;8.2321,4.5432,0;5.818,3.8565,0;6.3167,4.7233,0;6.5614,7.2998,0;5.5614,7.2954,0;1.4736,6.2021,0;1.9787,5.3391,0;7.4402,-.208,0;6.4402,-.2095,0;7.4387,.792,0;6.4387,.7905,0;7.4372,1.792,0;6.4372,1.7905,0;7.4357,2.792,0;6.4357,2.7905,0;5.643,-1.4607,0;5.6452,-2.9607,0;

Duplicates CHEMBL5185455_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p0.sdf

Formula	C₃₅H₃₇N₃O₄
MW	563.7
InChIKey	DVIVDEKKHMYZGF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.98
logP	7.19008
PSA	94.82
MR	163.952
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.36058
PM7_Total_Energy_ev	-6535.33168
PM7_Electronic_Energy_ev	-64626.15973
PM7_Dipole_Debye	8.19081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	587
PM7_COSMO_Volue_cubic_ang	714.74
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.230157066546531
OPENEYE_Name	5-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-methyl-amino]pentanehydroxamic acid
SMILES	C(#N)c1cccc(c1)COc2cc(ccc2CN(C)CCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4
Canonical_SMILES	ONC(=O)CCCCN(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)/f/h37H
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)
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:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3152,10.304,0;;-.8675,.4975,0;.8675,.4975,0;6.9177,9.8143,0;-.8721,5.2605,0;6.048,10.308,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;6.9222,8.8092,0;-.0089,5.7655,0;4.3323,4.2822,0;3.4655,4.7808,0;5.1872,8.8014,0;4.3264,6.2873,0;5.1827,9.8066,0;0,2.0104,0;0,3.7604,0;6.057,8.2976,0;.8631,5.2655,0;5.2006,4.7886,0;.872,4.2604,0;3.4581,5.7808,0;5.2021,5.7938,0;6.9417,-1.2088,0;1.7395,3.763,0;7.7994,4.2925,0;6.0674,4.2899,0;6.0614,7.2976,0;1.7261,5.7706,0;6.9402,-.2088,0;6.9387,.7912,0;6.9372,1.7912,0;6.9357,2.7912,0;3.4477,10.8014,0;6.0764,-1.7101,0;6.9342,3.7912,0;7.8084,-1.7075,0;6.0779,-2.7101,0;2.5892,6.2757,0;6.0659,6.2976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.3492,10.0669,0;-1.3058,5.5092,0;6.0458,10.808,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;7.357,8.5624,0;-.0111,6.2655,0;4.3338,3.7822,0;3.0336,4.5289,0;4.7546,8.5508,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;8.0501,3.8599,0;7.5488,4.7252,0;8.2321,4.5432,0;5.818,3.8565,0;6.3167,4.7233,0;6.5614,7.2998,0;5.5614,7.2954,0;1.4736,6.2021,0;1.9787,5.3391,0;7.4402,-.208,0;6.4402,-.2095,0;7.4387,.792,0;6.4387,.7905,0;7.4372,1.792,0;6.4372,1.7905,0;7.4357,2.792,0;6.4357,2.7905,0;5.643,-1.4607,0;5.6452,-2.9607,0;
Duplicates	CHEMBL5185455_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185455_p0.sdf