CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102570 (2716)

Formula C₂₃H₃₄N₂O₅

MW 418.53

InChIKey YADPIYFAQPFLEU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 5.0014

PSA 88.1

MR 117.396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.75197

PM7_Total_Energy_ev -5131.631

PM7_Electronic_Energy_ev -46697.36452

PM7_Dipole_Debye 4.56194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 434.61

PM7_COSMO_Volue_cubic_ang 565.38

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.458

PM7_Electronigativity_ev 4.458

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.239549695740365

OPENEYE_Name methyl 2-[[3-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]methylcarbamoyl-hydroxy-amino]-2-methyl-propanoate

SMILES c1cc(cc(c1)OCC=C(C)CCC=C(C)C)CNC(=O)N(C(C(=O)OC)(C)C)O

Canonical_SMILES COC(=O)C(N(C(=O)NCc1cccc(c1)OC/C=C(/CCC=C(C)C)C)O)(C)C

InChI 1/C23H34N2O5/c1-17(2)9-7-10-18(3)13-14-30-20-12-8-11-19(15-20)16-24-22(27)25(28)23(4,5)21(26)29-6/h8-9,11-13,15,28H,7,10,14,16H2,1-6H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H34N2O5/c1-17(2)9-7-10-18(3)13-14-30-20-12-8-11-19(15-20)16-24-22(27)25(28)23(4,5)21(26)29-6/h8-9,11-13,15,28H,7,10,14,16H2,1-6H3,(H,24,27)/b18-13+

AuxInfo 1/1/N:13,14,15,16,17,18,20,1,7,22,2,3,8,21,4,19,9,10,5,6,11,12,23,24,25,26,27,28,30,29/E:(1,2)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;w8;;;s9;s9;s10;;;;s5;s7;s8;s10s20;s11s16s17;s12s19;s12s23;d11;d12;s25;s6s21;s11s18;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,7.2604,0;-1.7321,4.7604,0;.866,8.2604,0;-1.7321,5.7604,0;3.459,-4.0063,0;2.5966,-1.505,0;0,8.7604,0;1.732,8.7604,0;-2.5981,6.2604,0;4.4605,-3.0077,0;2.4605,-3.0048,0;4.3229,-5.5075,0;1.7328,-.0038,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;3.4605,-3.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;2.5923,-4.505,0;1.7299,-2.0038,0;4.3287,-1.5075,0;0,3.7604,0;4.3243,-4.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,7.0104,0;-2.1651,4.5104,0;-.25,8.3274,0;.25,9.1934,0;-.433,9.0104,0;1.482,9.1934,0;1.982,8.3274,0;2.1651,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;4.4612,-2.5077,0;4.4598,-3.5077,0;4.9605,-3.0084,0;2.4598,-3.5048,0;2.4612,-2.5048,0;1.9605,-3.0041,0;4.8229,-5.5082,0;3.8229,-5.5068,0;4.3222,-6.0075,0;1.4822,-.4364,0;1.9834,.4289,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.116,6.6934,0;-.616,5.8274,0;3.0315,-.2556,0;4.3294,-1.0075,0;

Duplicates CHEMBL102570

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102570.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102570.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102570.sdf

Formula	C₂₃H₃₄N₂O₅
MW	418.53
InChIKey	YADPIYFAQPFLEU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	5.0014
PSA	88.1
MR	117.396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.75197
PM7_Total_Energy_ev	-5131.631
PM7_Electronic_Energy_ev	-46697.36452
PM7_Dipole_Debye	4.56194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	434.61
PM7_COSMO_Volue_cubic_ang	565.38
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.458
PM7_Electronigativity_ev	4.458
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.239549695740365
OPENEYE_Name	methyl 2-[[3-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]phenyl]methylcarbamoyl-hydroxy-amino]-2-methyl-propanoate
SMILES	c1cc(cc(c1)OCC=C(C)CCC=C(C)C)CNC(=O)N(C(C(=O)OC)(C)C)O
Canonical_SMILES	COC(=O)C(N(C(=O)NCc1cccc(c1)OC/C=C(/CCC=C(C)C)C)O)(C)C
InChI	1/C23H34N2O5/c1-17(2)9-7-10-18(3)13-14-30-20-12-8-11-19(15-20)16-24-22(27)25(28)23(4,5)21(26)29-6/h8-9,11-13,15,28H,7,10,14,16H2,1-6H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H34N2O5/c1-17(2)9-7-10-18(3)13-14-30-20-12-8-11-19(15-20)16-24-22(27)25(28)23(4,5)21(26)29-6/h8-9,11-13,15,28H,7,10,14,16H2,1-6H3,(H,24,27)/b18-13+
AuxInfo	1/1/N:13,14,15,16,17,18,20,1,7,22,2,3,8,21,4,19,9,10,5,6,11,12,23,24,25,26,27,28,30,29/E:(1,2)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;w8;;;s9;s9;s10;;;;s5;s7;s8;s10s20;s11s16s17;s12s19;s12s23;d11;d12;s25;s6s21;s11s18;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,7.2604,0;-1.7321,4.7604,0;.866,8.2604,0;-1.7321,5.7604,0;3.459,-4.0063,0;2.5966,-1.505,0;0,8.7604,0;1.732,8.7604,0;-2.5981,6.2604,0;4.4605,-3.0077,0;2.4605,-3.0048,0;4.3229,-5.5075,0;1.7328,-.0038,0;0,6.7604,0;-.866,4.2604,0;-.866,6.2604,0;3.4605,-3.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;2.5923,-4.505,0;1.7299,-2.0038,0;4.3287,-1.5075,0;0,3.7604,0;4.3243,-4.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,7.0104,0;-2.1651,4.5104,0;-.25,8.3274,0;.25,9.1934,0;-.433,9.0104,0;1.482,9.1934,0;1.982,8.3274,0;2.1651,9.0104,0;-2.8481,5.8274,0;-2.3481,6.6934,0;-3.0311,6.5104,0;4.4612,-2.5077,0;4.4598,-3.5077,0;4.9605,-3.0084,0;2.4598,-3.5048,0;2.4612,-2.5048,0;1.9605,-3.0041,0;4.8229,-5.5082,0;3.8229,-5.5068,0;4.3222,-6.0075,0;1.4822,-.4364,0;1.9834,.4289,0;.25,6.3274,0;-.25,7.1934,0;-.616,4.6934,0;-1.116,3.8274,0;-1.116,6.6934,0;-.616,5.8274,0;3.0315,-.2556,0;4.3294,-1.0075,0;
Duplicates	CHEMBL102570
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102570.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102570.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102570.sdf