CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191149_p0 (2533440)

Formula C₃₆H₃₉N₃O₄

MW 577.72

InChIKey MWSWGNOJFLALFM-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 8.01898

PSA 103.61

MR 168.665

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.42662

PM7_Total_Energy_ev -6685.41598

PM7_Electronic_Energy_ev -67290.85836

PM7_Dipole_Debye 6.51543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 600.06

PM7_COSMO_Volue_cubic_ang 746.5

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.5992676188246313

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

SMILES C(#N)c1cccc(c1)COc2cc(ccc2CNCCCCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4

Canonical_SMILES ONC(=O)CCCCCCNCc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1

InChI 1/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)

AuxInfo 1/1/N:27,33,34,2,3,4,32,35,5,6,7,11,8,9,12,10,31,13,14,36,15,16,1,28,29,30,23,17,20,18,22,21,24,19,25,26,37,39,38,40,41,42,43/E:(5,6)(13,14)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;d13;;;s1s7d15;d8s9;s10s18;d11s15;d12;s13;d19s21;s14d16;s16d22;;s23;s22;s20;s21;s26;s31;s32;s33;s34;s35;t1;s26;s28s36;d26;s38;s24s30;s25s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s41;/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;-3.547,14.7181,0;1.7395,3.763,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;-2.6758,14.227,0;-1.8047,13.736,0;-.9336,13.2449,0;-.0624,12.7539,0;.8087,12.2628,0;1.6798,11.7718,0;9.5204,9.3268,0;-4.4078,14.2092,0;2.551,11.2807,0;-3.5573,15.718,0;-5.2789,14.7002,0;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;2.0613,10.2756,0;3.0612,10.2859,0;4.9338,8.3677,0;5.4274,9.2374,0;1.9787,5.3391,0;1.4736,6.2021,0;-2.4303,14.6626,0;-2.9214,13.7914,0;-1.5592,14.1715,0;-2.0502,13.3004,0;-.688,13.6805,0;-1.1791,12.8093,0;.1831,13.1894,0;-.308,12.3183,0;1.0542,12.6984,0;.5632,11.8272,0;1.9254,12.2073,0;1.4343,11.3362,0;-4.4026,13.7092,0;2.9814,11.5352,0;-5.7093,14.4458,0;

Duplicates CHEMBL5191149_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p0.sdf

Formula	C₃₆H₃₉N₃O₄
MW	577.72
InChIKey	MWSWGNOJFLALFM-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	8.01898
PSA	103.61
MR	168.665
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.42662
PM7_Total_Energy_ev	-6685.41598
PM7_Electronic_Energy_ev	-67290.85836
PM7_Dipole_Debye	6.51543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	600.06
PM7_COSMO_Volue_cubic_ang	746.5
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.5992676188246313
OPENEYE_Name	7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]heptanehydroxamic acid
SMILES	C(#N)c1cccc(c1)COc2cc(ccc2CNCCCCCCC(=O)NO)OCc3cccc(c3C)c4ccccc4
Canonical_SMILES	ONC(=O)CCCCCCNCc1ccc(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccccc1
InChI	1/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)
AuxInfo	1/1/N:27,33,34,2,3,4,32,35,5,6,7,11,8,9,12,10,31,13,14,36,15,16,1,28,29,30,23,17,20,18,22,21,24,19,25,26,37,39,38,40,41,42,43/E:(5,6)(13,14)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;d6;s5;s6;;d13;;;s1s7d15;d8s9;s10s18;d11s15;d12;s13;d19s21;s14d16;s16d22;;s23;s22;s20;s21;s26;s31;s32;s33;s34;s35;t1;s26;s28s36;d26;s38;s24s30;s25s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s41;/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;-3.547,14.7181,0;1.7395,3.763,0;2.5613,10.2808,0;5.1806,8.8026,0;1.7261,5.7706,0;-2.6758,14.227,0;-1.8047,13.736,0;-.9336,13.2449,0;-.0624,12.7539,0;.8087,12.2628,0;1.6798,11.7718,0;9.5204,9.3268,0;-4.4078,14.2092,0;2.551,11.2807,0;-3.5573,15.718,0;-5.2789,14.7002,0;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;2.0613,10.2756,0;3.0612,10.2859,0;4.9338,8.3677,0;5.4274,9.2374,0;1.9787,5.3391,0;1.4736,6.2021,0;-2.4303,14.6626,0;-2.9214,13.7914,0;-1.5592,14.1715,0;-2.0502,13.3004,0;-.688,13.6805,0;-1.1791,12.8093,0;.1831,13.1894,0;-.308,12.3183,0;1.0542,12.6984,0;.5632,11.8272,0;1.9254,12.2073,0;1.4343,11.3362,0;-4.4026,13.7092,0;2.9814,11.5352,0;-5.7093,14.4458,0;
Duplicates	CHEMBL5191149_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191149_p0.sdf