CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185866_p0 (2527676)

Formula C₃₀H₃₈N₂O₅

MW 506.64

InChIKey NWHRMDIXMQBLHY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 6.5855

PSA 89.05

MR 145.955

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.5483

PM7_Total_Energy_ev -6044.60857

PM7_Electronic_Energy_ev -61723.5523

PM7_Dipole_Debye 3.51683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 491.48

PM7_COSMO_Volue_cubic_ang 656.51

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.0604420795533844

OPENEYE_Name 7-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]heptanehydroxamic acid

SMILES c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)CNCCCCCCC(=O)NO)OC

Canonical_SMILES ONC(=O)CCCCCCNCc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1

InChI 1/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:20,21,22,27,28,1,2,3,26,29,4,5,6,8,7,25,30,9,10,23,24,14,11,13,16,12,15,17,18,19,32,31,33,34,35,36,37/E:(2,3)(7,8)(12,13)(18,19)(28,29)(35,36)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s26;s27;s28;s29;s19;s23s30;d19;s31;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;13.6412,6.9263,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;12.7759,6.425,0;11.9106,5.9237,0;11.0453,5.4224,0;10.1801,4.9211,0;9.3148,4.4198,0;8.4495,3.9185,0;13.6397,7.9263,0;7.5842,3.4172,0;14.5079,6.4276,0;14.5049,8.4276,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;13.0265,5.9923,0;12.5252,6.8576,0;12.1613,5.491,0;11.66,6.3563,0;11.296,4.9897,0;10.7947,5.855,0;10.4307,4.4885,0;9.9294,5.3537,0;9.5654,3.9872,0;9.0641,4.8524,0;8.7002,3.4859,0;8.1989,4.3511,0;13.2063,8.1756,0;7.585,2.9172,0;14.5042,8.9276,0;

Duplicates CHEMBL5185866_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p0.sdf

Formula	C₃₀H₃₈N₂O₅
MW	506.64
InChIKey	NWHRMDIXMQBLHY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	6.5855
PSA	89.05
MR	145.955
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.5483
PM7_Total_Energy_ev	-6044.60857
PM7_Electronic_Energy_ev	-61723.5523
PM7_Dipole_Debye	3.51683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	491.48
PM7_COSMO_Volue_cubic_ang	656.51
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.0604420795533844
OPENEYE_Name	7-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]heptanehydroxamic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)CNCCCCCCC(=O)NO)OC
Canonical_SMILES	ONC(=O)CCCCCCNCc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1
InChI	1/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:20,21,22,27,28,1,2,3,26,29,4,5,6,8,7,25,30,9,10,23,24,14,11,13,16,12,15,17,18,19,32,31,33,34,35,36,37/E:(2,3)(7,8)(12,13)(18,19)(28,29)(35,36)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s26;s27;s28;s29;s19;s23s30;d19;s31;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;13.6412,6.9263,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;12.7759,6.425,0;11.9106,5.9237,0;11.0453,5.4224,0;10.1801,4.9211,0;9.3148,4.4198,0;8.4495,3.9185,0;13.6397,7.9263,0;7.5842,3.4172,0;14.5079,6.4276,0;14.5049,8.4276,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;13.0265,5.9923,0;12.5252,6.8576,0;12.1613,5.491,0;11.66,6.3563,0;11.296,4.9897,0;10.7947,5.855,0;10.4307,4.4885,0;9.9294,5.3537,0;9.5654,3.9872,0;9.0641,4.8524,0;8.7002,3.4859,0;8.1989,4.3511,0;13.2063,8.1756,0;7.585,2.9172,0;14.5042,8.9276,0;
Duplicates	CHEMBL5185866_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p0.sdf