CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110906 (11807)

Formula C₂₃H₂₉N₃O₄

MW 411.5

InChIKey MYDIZQGFKIWIFT-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.0534

PSA 107.53

MR 115.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.71603

PM7_Total_Energy_ev -4956.2827

PM7_Electronic_Energy_ev -42741.32627

PM7_Dipole_Debye 3.34965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 426.98

PM7_COSMO_Volue_cubic_ang 528.22

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.453413923827436

OPENEYE_Name ~{N}-[(1~{S})-2-anilino-1-benzyl-2-oxo-ethyl]-8-(hydroxyamino)-8-oxo-octanamide

SMILES c1ccc(cc1)CC(C(=O)Nc2ccccc2)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)N[C@H](C(=O)Nc1ccccc1)Cc1ccccc1

InChI 1/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H

InChI_3D 1S/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,19,20,7,8,9,10,17,18,16,11,12,23,13,14,15,24,25,26,27,28,29,30/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s13;s14;s17;s18;s19;s20s21;s15s16;s12s15;s13s23;s14;d13;d14;d15;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;4.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;4.0129,4.0089,0;4.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;3.0077,4.0089,0;3.0077,5.7439,0;0,2.0104,0;2.5,4.8764,0;-.866,5.5104,0;-.866,12.5104,0;1,4.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,11.5104,0;-.866,7.5104,0;-.866,10.5104,0;-.866,8.5104,0;-.866,9.5104,0;0,4.0104,0;1.5,4.8764,0;0,5.0104,0;-1.7321,13.0104,0;-1.7321,5.0104,0;0,13.0104,0;1.5,3.1444,0;-1.7321,14.0104,0;0,-.5,0;5.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,3.5763,0;4.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.759,3.5752,0;2.759,6.1777,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,11.5104,0;-1.366,11.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.5,4.0104,0;1.25,5.3094,0;.433,5.2604,0;-2.1651,12.7604,0;-2.1651,14.2604,0;

Duplicates CHEMBL110906

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110906.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110906.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110906.sdf

Formula	C₂₃H₂₉N₃O₄
MW	411.5
InChIKey	MYDIZQGFKIWIFT-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.0534
PSA	107.53
MR	115.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.71603
PM7_Total_Energy_ev	-4956.2827
PM7_Electronic_Energy_ev	-42741.32627
PM7_Dipole_Debye	3.34965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	426.98
PM7_COSMO_Volue_cubic_ang	528.22
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.453413923827436
OPENEYE_Name	~{N}-[(1~{S})-2-anilino-1-benzyl-2-oxo-ethyl]-8-(hydroxyamino)-8-oxo-octanamide
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccccc2)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)N[C@H](C(=O)Nc1ccccc1)Cc1ccccc1
InChI	1/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H
InChI_3D	1S/C23H29N3O4/c27-21(15-9-1-2-10-16-22(28)26-30)25-20(17-18-11-5-3-6-12-18)23(29)24-19-13-7-4-8-14-19/h3-8,11-14,20,30H,1-2,9-10,15-17H2,(H,24,29)(H,25,27)(H,26,28)/t20-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,19,20,7,8,9,10,17,18,16,11,12,23,13,14,15,24,25,26,27,28,29,30/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s13;s14;s17;s18;s19;s20s21;s15s16;s12s15;s13s23;s14;d13;d14;d15;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;/rC:;4.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;4.0129,4.0089,0;4.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;3.0077,4.0089,0;3.0077,5.7439,0;0,2.0104,0;2.5,4.8764,0;-.866,5.5104,0;-.866,12.5104,0;1,4.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,11.5104,0;-.866,7.5104,0;-.866,10.5104,0;-.866,8.5104,0;-.866,9.5104,0;0,4.0104,0;1.5,4.8764,0;0,5.0104,0;-1.7321,13.0104,0;-1.7321,5.0104,0;0,13.0104,0;1.5,3.1444,0;-1.7321,14.0104,0;0,-.5,0;5.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,3.5763,0;4.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.759,3.5752,0;2.759,6.1777,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,11.5104,0;-1.366,11.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.5,4.0104,0;1.25,5.3094,0;.433,5.2604,0;-2.1651,12.7604,0;-2.1651,14.2604,0;
Duplicates	CHEMBL110906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110906.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110906.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110906.sdf