CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188540 (2530526)

Formula C₂₉H₃₀N₄O₄

MW 498.58

InChIKey DIQOBESGHNMNPM-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

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 3.15

logP 3.9657

PSA 101.98

MR 145.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.82414

PM7_Total_Energy_ev -5890.23146

PM7_Electronic_Energy_ev -53219.98899

PM7_Dipole_Debye 4.05238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 513.6

PM7_COSMO_Volue_cubic_ang 602.38

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.960001867413632

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

SMILES c1ccc(cc1)C2(C(=O)N(C2)C3CCN(CC3)C(=O)NCc4ccc(cc4)C(=O)NO)c5ccccc5

Canonical_SMILES ONC(=O)c1ccc(cc1)CNC(=O)N1CCC(CC1)N1CC(C1=O)(c1ccccc1)c1ccccc1

InChI 1/C29H30N4O4/c34-26(31-37)22-13-11-21(12-14-22)19-30-28(36)32-17-15-25(16-18-32)33-20-29(27(33)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,37H,15-20H2,(H,30,36)(H,31,34)/f/h30-31H

InChI_3D 1S/C29H30N4O4/c34-26(31-37)22-13-11-21(12-14-22)19-30-28(36)32-17-15-25(16-18-32)33-20-29(27(33)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,37H,15-20H2,(H,30,36)(H,31,34)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,13,14,7,8,22,23,24,25,29,26,18,15,16,17,27,20,19,21,28,33,32,31,30,35,34,36,37/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(23,24)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;;s22s23;s16s17s19s26;s18;s19s26s27;s21s24s25;s20;s21s29;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;s26;s27;s29;s29;s32;s33;s37;/rC:1.7001,-6.1716,0;5.7773,-2.7572,0;2.6081,-5.7525,0;.8798,-5.5996,0;5.3581,-1.8492,0;5.2053,-3.5775,0;.0015,7.0233,0;-1.7335,7.0233,0;2.6967,-4.7512,0;.9684,-4.5983,0;4.3569,-1.7606,0;4.204,-3.4889,0;.0015,6.0181,0;-1.7335,6.0181,0;-.866,7.5208,0;1.8773,-4.169,0;3.7747,-2.58,0;-.866,5.5104,0;2.1196,-1.4298,0;-.866,8.5208,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0355,-2.3377,0;;2.0315,-2.4258,0;-.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;1.6561,-6.6696,0;6.2753,-2.8012,0;3.017,-6.0402,0;.4268,-5.8111,0;5.6459,-1.4403,0;5.4168,-4.0305,0;.4341,7.2739,0;-2.1662,7.2739,0;3.1506,-4.5416,0;.5583,-4.3123,0;4.1473,-1.3066,0;3.918,-3.899,0;.4352,5.7694,0;-2.1673,5.7694,0;-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;.5374,-2.2936,0;.9914,-2.8357,0;-.321,-.3833,0;-.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 CHEMBL5188540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188540.sdf

Formula	C₂₉H₃₀N₄O₄
MW	498.58
InChIKey	DIQOBESGHNMNPM-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
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	3.15
logP	3.9657
PSA	101.98
MR	145.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.82414
PM7_Total_Energy_ev	-5890.23146
PM7_Electronic_Energy_ev	-53219.98899
PM7_Dipole_Debye	4.05238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	513.6
PM7_COSMO_Volue_cubic_ang	602.38
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.960001867413632
OPENEYE_Name	~{N}-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-(2-oxo-3,3-diphenyl-azetidin-1-yl)piperidine-1-carboxamide
SMILES	c1ccc(cc1)C2(C(=O)N(C2)C3CCN(CC3)C(=O)NCc4ccc(cc4)C(=O)NO)c5ccccc5
Canonical_SMILES	ONC(=O)c1ccc(cc1)CNC(=O)N1CCC(CC1)N1CC(C1=O)(c1ccccc1)c1ccccc1
InChI	1/C29H30N4O4/c34-26(31-37)22-13-11-21(12-14-22)19-30-28(36)32-17-15-25(16-18-32)33-20-29(27(33)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,37H,15-20H2,(H,30,36)(H,31,34)/f/h30-31H
InChI_3D	1S/C29H30N4O4/c34-26(31-37)22-13-11-21(12-14-22)19-30-28(36)32-17-15-25(16-18-32)33-20-29(27(33)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,37H,15-20H2,(H,30,36)(H,31,34)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,13,14,7,8,22,23,24,25,29,26,18,15,16,17,27,20,19,21,28,33,32,31,30,35,34,36,37/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(23,24)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;;s22s23;s16s17s19s26;s18;s19s26s27;s21s24s25;s20;s21s29;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;s26;s27;s29;s29;s32;s33;s37;/rC:1.7001,-6.1716,0;5.7773,-2.7572,0;2.6081,-5.7525,0;.8798,-5.5996,0;5.3581,-1.8492,0;5.2053,-3.5775,0;.0015,7.0233,0;-1.7335,7.0233,0;2.6967,-4.7512,0;.9684,-4.5983,0;4.3569,-1.7606,0;4.204,-3.4889,0;.0015,6.0181,0;-1.7335,6.0181,0;-.866,7.5208,0;1.8773,-4.169,0;3.7747,-2.58,0;-.866,5.5104,0;2.1196,-1.4298,0;-.866,8.5208,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0355,-2.3377,0;;2.0315,-2.4258,0;-.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;1.6561,-6.6696,0;6.2753,-2.8012,0;3.017,-6.0402,0;.4268,-5.8111,0;5.6459,-1.4403,0;5.4168,-4.0305,0;.4341,7.2739,0;-2.1662,7.2739,0;3.1506,-4.5416,0;.5583,-4.3123,0;4.1473,-1.3066,0;3.918,-3.899,0;.4352,5.7694,0;-2.1673,5.7694,0;-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;.5374,-2.2936,0;.9914,-2.8357,0;-.321,-.3833,0;-.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	CHEMBL5188540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188540.sdf