CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185633 (2527433)

Formula C₂₂H₂₇NO₅

MW 385.46

InChIKey IKFRYYMAYMDADD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.7097

PSA 77.02

MR 109.054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.25422

PM7_Total_Energy_ev -4727.20471

PM7_Electronic_Energy_ev -34775.13031

PM7_Dipole_Debye 3.0469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 446.9

PM7_COSMO_Volue_cubic_ang 482.93

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.4022020845921452

OPENEYE_Name 6-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]hexanehydroxamic acid

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCOc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC

InChI 1/C22H27NO5/c1-26-20-14-18(15-21(16-20)27-2)8-7-17-9-11-19(12-10-17)28-13-5-3-4-6-22(24)23-25/h7-12,14-16,25H,3-6,13H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H27NO5/c1-26-20-14-18(15-21(16-20)27-2)8-7-17-9-11-19(12-10-17)28-13-5-3-4-6-22(24)23-25/h7-12,14-16,25H,3-6,13H2,1-2H3,(H,23,24)/b8-7+

AuxInfo 1/1/N:16,17,20,19,21,18,13,14,1,2,3,4,22,5,6,7,8,9,10,11,12,15,23,24,25,26,27,28/E:(1,2)(9,10)(11,12)(14,15)(20,21)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;s15;s18;s19;s20;s21;s15;d15;s23;s11s16;s12s17;s10s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-5.1962,6.0104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-5.1962,7.0104,0;-6.9282,6.0104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-6.0622,5.0104,0;-7.3612,5.7604,0;

Duplicates CHEMBL5185633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185633.sdf

Formula	C₂₂H₂₇NO₅
MW	385.46
InChIKey	IKFRYYMAYMDADD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.7097
PSA	77.02
MR	109.054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.25422
PM7_Total_Energy_ev	-4727.20471
PM7_Electronic_Energy_ev	-34775.13031
PM7_Dipole_Debye	3.0469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	446.9
PM7_COSMO_Volue_cubic_ang	482.93
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.4022020845921452
OPENEYE_Name	6-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]hexanehydroxamic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCOc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC
InChI	1/C22H27NO5/c1-26-20-14-18(15-21(16-20)27-2)8-7-17-9-11-19(12-10-17)28-13-5-3-4-6-22(24)23-25/h7-12,14-16,25H,3-6,13H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H27NO5/c1-26-20-14-18(15-21(16-20)27-2)8-7-17-9-11-19(12-10-17)28-13-5-3-4-6-22(24)23-25/h7-12,14-16,25H,3-6,13H2,1-2H3,(H,23,24)/b8-7+
AuxInfo	1/1/N:16,17,20,19,21,18,13,14,1,2,3,4,22,5,6,7,8,9,10,11,12,15,23,24,25,26,27,28/E:(1,2)(9,10)(11,12)(14,15)(20,21)(26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;s15;s18;s19;s20;s21;s15;d15;s23;s11s16;s12s17;s10s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-5.1962,6.0104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-6.0622,5.5104,0;-5.1962,7.0104,0;-6.9282,6.0104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-6.0622,5.0104,0;-7.3612,5.7604,0;
Duplicates	CHEMBL5185633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185633.sdf