CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196979_s0 (2539827)

Formula C₂₄H₂₈N₄O₄

MW 436.51

InChIKey GCNQZOITVJFXQI-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.4192

PSA 101.98

MR 126.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.4638

PM7_Total_Energy_ev -5250.09982

PM7_Electronic_Energy_ev -48823.32203

PM7_Dipole_Debye 7.88395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 403.87

PM7_COSMO_Volue_cubic_ang 548.15

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.9962397728624093

OPENEYE_Name ~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-[(2~{S})-2-(m-tolyl)-4-oxo-azetidin-1-yl]piperidine-1-carboxamide

SMILES c1cc(cc(c1)C)C2CC(=O)N2C3CCN(CC3)C(=O)NCc4ccc(cc4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CNC(=O)N1CCC(CC1)N1C(=O)C[C@H]1c1cccc(c1)C

InChI 1/C24H28N4O4/c1-16-3-2-4-19(13-16)21-14-22(29)28(21)20-9-11-27(12-10-20)24(31)25-15-17-5-7-18(8-6-17)23(30)26-32/h2-8,13,20-21,32H,9-12,14-15H2,1H3,(H,25,31)(H,26,30)/f/h25-26H

InChI_3D 1S/C24H28N4O4/c1-16-3-2-4-19(13-16)21-14-22(29)28(21)20-9-11-27(12-10-20)24(31)25-15-17-5-7-18(8-6-17)23(30)26-32/h2-8,13,20-21,32H,9-12,14-15H2,1H3,(H,25,31)(H,26,30)/t21-/m0/s1

AuxInfo 1/1/N:23,1,5,4,6,7,2,3,17,18,19,20,8,16,24,12,11,9,10,22,21,13,14,15,28,27,26,25,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;s9;;s13;;;s17;s18;s10s16;s17s18;s12;s11;s13s21s22;s15s19s20;s14;s15s24;d13;d14;d15;s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s27;s28;s32;/rC:1.6153,-5.653,0;.0015,7.0233,0;-1.7335,7.0233,0;1.699,-4.6565,0;.7044,-6.0782,0;.0015,6.0181,0;-1.7335,6.0181,0;-.0296,-4.5061,0;-.866,7.5208,0;.8813,-4.0809,0;-.866,5.5104,0;-.1226,-5.507,0;2.1196,-1.4298,0;-.866,8.5208,0;0,3.0104,0;2.0315,-2.4258,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0355,-2.3377,0;;-1.0287,-5.93,0;-.866,4.5104,0;1.1236,-1.3417,0;0,2.0104,0;-1.7321,9.0208,0;-.866,3.5104,0;2.8863,-.7877,0;0,9.0208,0;.866,3.5104,0;-1.7321,10.0208,0;2.0254,-5.939,0;.4341,7.2739,0;-2.1662,7.2739,0;2.1521,-4.4449,0;.6626,-6.5765,0;.4352,5.7694,0;-2.1673,5.7694,0;-.4384,-4.2183,0;1.9874,-2.9239,0;2.5295,-2.4699,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5374,-2.2936,0;-.321,-.3833,0;-.8172,-6.3831,0;-1.4817,-6.1416,0;-1.2402,-5.477,0;-.366,4.5104,0;-1.366,4.5104,0;-2.1651,8.7708,0;-1.299,3.2604,0;-2.1651,10.2708,0;

Duplicates CHEMBL5196979_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196979_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196979_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196979_s0.sdf

Formula	C₂₄H₂₈N₄O₄
MW	436.51
InChIKey	GCNQZOITVJFXQI-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.4192
PSA	101.98
MR	126.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.4638
PM7_Total_Energy_ev	-5250.09982
PM7_Electronic_Energy_ev	-48823.32203
PM7_Dipole_Debye	7.88395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	403.87
PM7_COSMO_Volue_cubic_ang	548.15
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.9962397728624093
OPENEYE_Name	~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-[(2~{S})-2-(m-tolyl)-4-oxo-azetidin-1-yl]piperidine-1-carboxamide
SMILES	c1cc(cc(c1)C)C2CC(=O)N2C3CCN(CC3)C(=O)NCc4ccc(cc4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CNC(=O)N1CCC(CC1)N1C(=O)C[C@H]1c1cccc(c1)C
InChI	1/C24H28N4O4/c1-16-3-2-4-19(13-16)21-14-22(29)28(21)20-9-11-27(12-10-20)24(31)25-15-17-5-7-18(8-6-17)23(30)26-32/h2-8,13,20-21,32H,9-12,14-15H2,1H3,(H,25,31)(H,26,30)/f/h25-26H
InChI_3D	1S/C24H28N4O4/c1-16-3-2-4-19(13-16)21-14-22(29)28(21)20-9-11-27(12-10-20)24(31)25-15-17-5-7-18(8-6-17)23(30)26-32/h2-8,13,20-21,32H,9-12,14-15H2,1H3,(H,25,31)(H,26,30)/t21-/m0/s1
AuxInfo	1/1/N:23,1,5,4,6,7,2,3,17,18,19,20,8,16,24,12,11,9,10,22,21,13,14,15,28,27,26,25,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;s9;;s13;;;s17;s18;s10s16;s17s18;s12;s11;s13s21s22;s15s19s20;s14;s15s24;d13;d14;d15;s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s27;s28;s32;/rC:1.6153,-5.653,0;.0015,7.0233,0;-1.7335,7.0233,0;1.699,-4.6565,0;.7044,-6.0782,0;.0015,6.0181,0;-1.7335,6.0181,0;-.0296,-4.5061,0;-.866,7.5208,0;.8813,-4.0809,0;-.866,5.5104,0;-.1226,-5.507,0;2.1196,-1.4298,0;-.866,8.5208,0;0,3.0104,0;2.0315,-2.4258,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0355,-2.3377,0;;-1.0287,-5.93,0;-.866,4.5104,0;1.1236,-1.3417,0;0,2.0104,0;-1.7321,9.0208,0;-.866,3.5104,0;2.8863,-.7877,0;0,9.0208,0;.866,3.5104,0;-1.7321,10.0208,0;2.0254,-5.939,0;.4341,7.2739,0;-2.1662,7.2739,0;2.1521,-4.4449,0;.6626,-6.5765,0;.4352,5.7694,0;-2.1673,5.7694,0;-.4384,-4.2183,0;1.9874,-2.9239,0;2.5295,-2.4699,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5374,-2.2936,0;-.321,-.3833,0;-.8172,-6.3831,0;-1.4817,-6.1416,0;-1.2402,-5.477,0;-.366,4.5104,0;-1.366,4.5104,0;-2.1651,8.7708,0;-1.299,3.2604,0;-2.1651,10.2708,0;
Duplicates	CHEMBL5196979_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196979_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196979_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196979_s0.sdf