CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101932_p7 (2084)

Formula C₂₄H₃₃N₂O₅

MW 429.54

InChIKey WXYQJUWWDAJKPA-YAJPIYJQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.5061

PSA 104.73

MR 121.039

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.29187

PM7_Total_Energy_ev -5244.89586

PM7_Electronic_Energy_ev -49120.117

PM7_Dipole_Debye 12.92279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.348

PM7_LUMO_Energy_ev 2.581

PM7_COSMO_Area_square_ang 423.1

PM7_COSMO_Volue_cubic_ang 566.8

PM7_Electron_Affinity_ev -2.581

PM7_Ionization_Energy_ev 5.348

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -1.3835

PM7_Electronigativity_ev 1.3835

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 0.2414014692899483

OPENEYE_Name 2-[[(2~{S},3~{S},4~{E},6~{E},8~{S},9~{S})-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoyl]amino]acetate

SMILES c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)NCC(=O)[O-])C)NC(=O)C)C)C)OC

Canonical_SMILES CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)NCC(=O)O)C)NC(=O)C)C)C)Cc1ccccc1

InChI 1/C24H34N2O5/c1-16(13-17(2)22(31-5)14-20-9-7-6-8-10-20)11-12-21(26-19(4)27)18(3)24(30)25-15-23(28)29/h6-13,17-18,21-22H,14-15H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/p-1/fC24H33N2O5/h25-26H/q-1

InChI_3D 1S/C24H34N2O5/c1-16(13-17(2)22(31-5)14-20-9-7-6-8-10-20)11-12-21(26-19(4)27)18(3)24(30)25-15-23(28)29/h6-13,17-18,21-22H,14-15H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/b12-11+,16-13+/t17-,18-,21-,22-/m0/s1

AuxInfo 1/1/N:14,16,17,15,18,1,2,3,4,5,7,8,9,19,20,10,21,23,11,6,22,24,13,12,25,26,27,29,30,28,31/E:(7,8)(9,10)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;s10;s11;;;;s6;s13;s9s16;s8;s12s17s22;s19s21;s12s20;s11s22;d11;d12;d13;s13;s18s24;s1;s2;s3;s4;s5;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,6.7425,0;1.5,7.6085,0;1,5.0104,0;1.5,5.8764,0;2.7321,8.4745,0;-.366,8.8405,0;-2.9641,8.3405,0;2.5,5.8764,0;3.5981,8.9745,0;0,6.0104,0;0,10.2066,0;-2,4.0104,0;0,3.0104,0;-2.0981,8.8405,0;0,5.0104,0;1,8.4745,0;.5,9.3405,0;0,4.0104,0;-1.2321,9.3405,0;1.866,8.9745,0;2.7321,7.4745,0;-.366,7.8405,0;-2.9641,7.3405,0;-3.8301,8.8405,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,6.7425,0;2,7.6085,0;1.25,4.5774,0;2.5,6.3764,0;2.5,5.3764,0;3,5.8764,0;3.8481,8.5415,0;3.3481,9.4075,0;4.0311,9.2245,0;.5,6.0104,0;-.5,6.0104,0;0,6.5104,0;-.433,9.9566,0;.433,10.4566,0;-.25,10.6396,0;-2,3.5104,0;-2,4.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.8481,8.4075,0;-2.3481,9.2735,0;-.5,5.0104,0;.567,8.2245,0;.933,9.5905,0;.5,4.0104,0;-1.2321,9.8405,0;1.866,9.4745,0;

Duplicates CHEMBL101932_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101932_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101932_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101932_p7.sdf

Formula	C₂₄H₃₃N₂O₅
MW	429.54
InChIKey	WXYQJUWWDAJKPA-YAJPIYJQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.5061
PSA	104.73
MR	121.039
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.29187
PM7_Total_Energy_ev	-5244.89586
PM7_Electronic_Energy_ev	-49120.117
PM7_Dipole_Debye	12.92279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.348
PM7_LUMO_Energy_ev	2.581
PM7_COSMO_Area_square_ang	423.1
PM7_COSMO_Volue_cubic_ang	566.8
PM7_Electron_Affinity_ev	-2.581
PM7_Ionization_Energy_ev	5.348
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-1.3835
PM7_Electronigativity_ev	1.3835
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	0.2414014692899483
OPENEYE_Name	2-[[(2~{S},3~{S},4~{E},6~{E},8~{S},9~{S})-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoyl]amino]acetate
SMILES	c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)NCC(=O)[O-])C)NC(=O)C)C)C)OC
Canonical_SMILES	CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)NCC(=O)O)C)NC(=O)C)C)C)Cc1ccccc1
InChI	1/C24H34N2O5/c1-16(13-17(2)22(31-5)14-20-9-7-6-8-10-20)11-12-21(26-19(4)27)18(3)24(30)25-15-23(28)29/h6-13,17-18,21-22H,14-15H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/p-1/fC24H33N2O5/h25-26H/q-1
InChI_3D	1S/C24H34N2O5/c1-16(13-17(2)22(31-5)14-20-9-7-6-8-10-20)11-12-21(26-19(4)27)18(3)24(30)25-15-23(28)29/h6-13,17-18,21-22H,14-15H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/b12-11+,16-13+/t17-,18-,21-,22-/m0/s1
AuxInfo	1/1/N:14,16,17,15,18,1,2,3,4,5,7,8,9,19,20,10,21,23,11,6,22,24,13,12,25,26,27,29,30,28,31/E:(7,8)(9,10)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;s10;s11;;;;s6;s13;s9s16;s8;s12s17s22;s19s21;s12s20;s11s22;d11;d12;d13;s13;s18s24;s1;s2;s3;s4;s5;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,6.7425,0;1.5,7.6085,0;1,5.0104,0;1.5,5.8764,0;2.7321,8.4745,0;-.366,8.8405,0;-2.9641,8.3405,0;2.5,5.8764,0;3.5981,8.9745,0;0,6.0104,0;0,10.2066,0;-2,4.0104,0;0,3.0104,0;-2.0981,8.8405,0;0,5.0104,0;1,8.4745,0;.5,9.3405,0;0,4.0104,0;-1.2321,9.3405,0;1.866,8.9745,0;2.7321,7.4745,0;-.366,7.8405,0;-2.9641,7.3405,0;-3.8301,8.8405,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,6.7425,0;2,7.6085,0;1.25,4.5774,0;2.5,6.3764,0;2.5,5.3764,0;3,5.8764,0;3.8481,8.5415,0;3.3481,9.4075,0;4.0311,9.2245,0;.5,6.0104,0;-.5,6.0104,0;0,6.5104,0;-.433,9.9566,0;.433,10.4566,0;-.25,10.6396,0;-2,3.5104,0;-2,4.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-1.8481,8.4075,0;-2.3481,9.2735,0;-.5,5.0104,0;.567,8.2245,0;.933,9.5905,0;.5,4.0104,0;-1.2321,9.8405,0;1.866,9.4745,0;
Duplicates	CHEMBL101932_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101932_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101932_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101932_p7.sdf