CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192082 (2534451)

Formula C₂₈H₂₈N₄O₄

MW 484.55

InChIKey JAYDPVLRDOPLGY-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 3.14

logP 4.5089

PSA 101.98

MR 142.279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.70014

PM7_Total_Energy_ev -5740.54829

PM7_Electronic_Energy_ev -51137.55974

PM7_Dipole_Debye 9.0784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 496.26

PM7_COSMO_Volue_cubic_ang 578.61

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.6841194222639735

OPENEYE_Name ~{N}-[4-(hydroxycarbamoyl)phenyl]-4-[(3~{R},4~{S})-2-oxo-3,4-diphenyl-azetidin-1-yl]piperidine-1-carboxamide

SMILES c1ccc(cc1)C2C(=O)N(C2c3ccccc3)C4CCN(CC4)C(=O)Nc5ccc(cc5)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)N1C(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1

InChI 1/C28H28N4O4/c33-26(30-36)21-11-13-22(14-12-21)29-28(35)31-17-15-23(16-18-31)32-25(20-9-5-2-6-10-20)24(27(32)34)19-7-3-1-4-8-19/h1-14,23-25,36H,15-18H2,(H,29,35)(H,30,33)/f/h29-30H

InChI_3D 1S/C28H28N4O4/c33-26(30-36)21-11-13-22(14-12-21)29-28(35)31-17-15-23(16-18-31)32-25(20-9-5-2-6-10-20)24(27(32)34)19-7-3-1-4-8-19/h1-14,23-25,36H,15-18H2,(H,29,35)(H,30,33)/t24-,25-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,22,23,24,25,16,17,15,18,28,26,27,20,19,21,31,32,30,29,34,33,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;s16s19;s17s26;s22s23;s19s27s28;s21s24s25;s18s21;s20;d19;d20;d21;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;s36;/rC:1.7001,-6.1716,0;-2.7103,-2.0063,0;2.6081,-5.7525,0;.8798,-5.5996,0;-2.2912,-2.9143,0;-2.1383,-1.186,0;.0015,6.0233,0;-1.7335,6.0233,0;2.6967,-4.7512,0;.9684,-4.5983,0;-1.2899,-3.0029,0;-1.137,-1.2746,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;1.8773,-4.169,0;-.7077,-2.1835,0;-.866,4.5104,0;2.1196,-1.4298,0;-.866,7.5208,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.0315,-2.4258,0;1.0355,-2.3377,0;;1.1236,-1.3417,0;0,2.0104,0;-.866,3.5104,0;-1.7321,8.0208,0;2.8863,-.7877,0;0,8.0208,0;.866,3.5104,0;-1.7321,9.0208,0;1.6561,-6.6696,0;-3.2084,-1.9623,0;3.017,-6.0402,0;.4268,-5.8111,0;-2.579,-3.3232,0;-2.3498,-.733,0;.4341,6.2739,0;-2.1662,6.2739,0;3.1506,-4.5416,0;.5583,-4.3123,0;-1.0804,-3.4568,0;-.851,-.8645,0;.4352,4.7694,0;-2.1673,4.7694,0;-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;2.5295,-2.4699,0;.9914,-2.8357,0;-.321,-.3833,0;-1.299,3.2604,0;-2.1651,7.7708,0;-2.1651,9.2708,0;

Duplicates CHEMBL5192082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192082.sdf

Formula	C₂₈H₂₈N₄O₄
MW	484.55
InChIKey	JAYDPVLRDOPLGY-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	3.14
logP	4.5089
PSA	101.98
MR	142.279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.70014
PM7_Total_Energy_ev	-5740.54829
PM7_Electronic_Energy_ev	-51137.55974
PM7_Dipole_Debye	9.0784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	496.26
PM7_COSMO_Volue_cubic_ang	578.61
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.6841194222639735
OPENEYE_Name	~{N}-[4-(hydroxycarbamoyl)phenyl]-4-[(3~{R},4~{S})-2-oxo-3,4-diphenyl-azetidin-1-yl]piperidine-1-carboxamide
SMILES	c1ccc(cc1)C2C(=O)N(C2c3ccccc3)C4CCN(CC4)C(=O)Nc5ccc(cc5)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)N1C(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1
InChI	1/C28H28N4O4/c33-26(30-36)21-11-13-22(14-12-21)29-28(35)31-17-15-23(16-18-31)32-25(20-9-5-2-6-10-20)24(27(32)34)19-7-3-1-4-8-19/h1-14,23-25,36H,15-18H2,(H,29,35)(H,30,33)/f/h29-30H
InChI_3D	1S/C28H28N4O4/c33-26(30-36)21-11-13-22(14-12-21)29-28(35)31-17-15-23(16-18-31)32-25(20-9-5-2-6-10-20)24(27(32)34)19-7-3-1-4-8-19/h1-14,23-25,36H,15-18H2,(H,29,35)(H,30,33)/t24-,25-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,22,23,24,25,16,17,15,18,28,26,27,20,19,21,31,32,30,29,34,33,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;s16s19;s17s26;s22s23;s19s27s28;s21s24s25;s18s21;s20;d19;d20;d21;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;s36;/rC:1.7001,-6.1716,0;-2.7103,-2.0063,0;2.6081,-5.7525,0;.8798,-5.5996,0;-2.2912,-2.9143,0;-2.1383,-1.186,0;.0015,6.0233,0;-1.7335,6.0233,0;2.6967,-4.7512,0;.9684,-4.5983,0;-1.2899,-3.0029,0;-1.137,-1.2746,0;.0015,5.0181,0;-1.7335,5.0181,0;-.866,6.5208,0;1.8773,-4.169,0;-.7077,-2.1835,0;-.866,4.5104,0;2.1196,-1.4298,0;-.866,7.5208,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.0315,-2.4258,0;1.0355,-2.3377,0;;1.1236,-1.3417,0;0,2.0104,0;-.866,3.5104,0;-1.7321,8.0208,0;2.8863,-.7877,0;0,8.0208,0;.866,3.5104,0;-1.7321,9.0208,0;1.6561,-6.6696,0;-3.2084,-1.9623,0;3.017,-6.0402,0;.4268,-5.8111,0;-2.579,-3.3232,0;-2.3498,-.733,0;.4341,6.2739,0;-2.1662,6.2739,0;3.1506,-4.5416,0;.5583,-4.3123,0;-1.0804,-3.4568,0;-.851,-.8645,0;.4352,4.7694,0;-2.1673,4.7694,0;-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;2.5295,-2.4699,0;.9914,-2.8357,0;-.321,-.3833,0;-1.299,3.2604,0;-2.1651,7.7708,0;-2.1651,9.2708,0;
Duplicates	CHEMBL5192082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192082.sdf