CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111919 (13019)

Formula C₂₅H₃₃N₃O₄

MW 439.55

InChIKey GQDFAIQHVHQOKG-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 18

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 3.27

logP 4.0915

PSA 107.53

MR 123.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.66556

PM7_Total_Energy_ev -5256.10473

PM7_Electronic_Energy_ev -49179.02705

PM7_Dipole_Debye 4.12156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 435.01

PM7_COSMO_Volue_cubic_ang 578.5

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 9.598

PM7_Global_Hardness_ev 4.799

PM7_Global_Softness_ev 0.20837674515524068

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.19975

PM7_Electrophilicity_ev 2.2219133152740156

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

SMILES c1ccc(cc1)CCNC(=O)C(Cc2ccccc2)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)N[C@@H](C(=O)NCCc1ccccc1)Cc1ccccc1

InChI 1/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/f/h26-28H

InChI_3D 1S/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/t22-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,20,21,7,8,9,10,18,19,16,24,17,11,12,25,13,14,15,26,27,28,29,30,31,32/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13;s14;s18;s19;s20;s21s22;s16;s15s17;s15s24;s13s25;s14;d13;d14;d15;s28;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;s23;s24;s24;s25;s26;s27;s28;s32;/rC:;-4.8764,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,7.3779,0;-4.3789,5.6429,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,7.3779,0;-3.3737,5.6429,0;0,2.0104,0;-2.866,6.5104,0;.634,7.3764,0;7.634,7.3764,0;-.866,5.5104,0;0,3.0104,0;-1.866,6.5104,0;1.634,7.3764,0;6.634,7.3764,0;2.634,7.3764,0;5.634,7.3764,0;3.634,7.3764,0;4.634,7.3764,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;.134,6.5104,0;8.134,8.2425,0;.134,8.2425,0;8.134,6.5104,0;-1.7321,5.0104,0;9.134,8.2425,0;0,-.5,0;-5.3764,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,7.8105,0;-4.6296,5.2103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,7.8116,0;-3.125,5.2092,0;-.5,3.0104,0;.5,3.0104,0;-1.866,7.0104,0;-1.866,6.0104,0;1.634,7.8764,0;1.634,6.8764,0;6.634,6.8764,0;6.634,7.8764,0;2.634,7.8764,0;2.634,6.8764,0;5.634,6.8764,0;5.634,7.8764,0;3.634,7.8764,0;3.634,6.8764,0;4.634,6.8764,0;4.634,7.8764,0;-.5,4.0104,0;.5,4.0104,0;-.866,7.0104,0;.433,5.2604,0;.384,6.0774,0;7.884,8.6755,0;9.384,8.6755,0;

Duplicates CHEMBL111919;CHEMBL320038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111919.sdf

Formula	C₂₅H₃₃N₃O₄
MW	439.55
InChIKey	GQDFAIQHVHQOKG-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	18
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	3.27
logP	4.0915
PSA	107.53
MR	123.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.66556
PM7_Total_Energy_ev	-5256.10473
PM7_Electronic_Energy_ev	-49179.02705
PM7_Dipole_Debye	4.12156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	435.01
PM7_COSMO_Volue_cubic_ang	578.5
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	9.598
PM7_Global_Hardness_ev	4.799
PM7_Global_Softness_ev	0.20837674515524068
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.19975
PM7_Electrophilicity_ev	2.2219133152740156
OPENEYE_Name	~{N}-[(1~{R})-1-benzyl-2-oxo-2-(2-phenylethylamino)ethyl]-8-(hydroxyamino)-8-oxo-octanamide
SMILES	c1ccc(cc1)CCNC(=O)C(Cc2ccccc2)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)N[C@@H](C(=O)NCCc1ccccc1)Cc1ccccc1
InChI	1/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/f/h26-28H
InChI_3D	1S/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/t22-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,20,21,7,8,9,10,18,19,16,24,17,11,12,25,13,14,15,26,27,28,29,30,31,32/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13;s14;s18;s19;s20;s21s22;s16;s15s17;s15s24;s13s25;s14;d13;d14;d15;s28;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;s23;s24;s24;s25;s26;s27;s28;s32;/rC:;-4.8764,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,7.3779,0;-4.3789,5.6429,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,7.3779,0;-3.3737,5.6429,0;0,2.0104,0;-2.866,6.5104,0;.634,7.3764,0;7.634,7.3764,0;-.866,5.5104,0;0,3.0104,0;-1.866,6.5104,0;1.634,7.3764,0;6.634,7.3764,0;2.634,7.3764,0;5.634,7.3764,0;3.634,7.3764,0;4.634,7.3764,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;.134,6.5104,0;8.134,8.2425,0;.134,8.2425,0;8.134,6.5104,0;-1.7321,5.0104,0;9.134,8.2425,0;0,-.5,0;-5.3764,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,7.8105,0;-4.6296,5.2103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,7.8116,0;-3.125,5.2092,0;-.5,3.0104,0;.5,3.0104,0;-1.866,7.0104,0;-1.866,6.0104,0;1.634,7.8764,0;1.634,6.8764,0;6.634,6.8764,0;6.634,7.8764,0;2.634,7.8764,0;2.634,6.8764,0;5.634,6.8764,0;5.634,7.8764,0;3.634,7.8764,0;3.634,6.8764,0;4.634,6.8764,0;4.634,7.8764,0;-.5,4.0104,0;.5,4.0104,0;-.866,7.0104,0;.433,5.2604,0;.384,6.0774,0;7.884,8.6755,0;9.384,8.6755,0;
Duplicates	CHEMBL111919;CHEMBL320038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111919.sdf