CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187072 (2528955)

Formula C₃₀H₃₁N₃O₄

MW 497.59

InChIKey KCGMKBKNBWLBEO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.3632

PSA 89.95

MR 147.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.68894

PM7_Total_Energy_ev -5840.68526

PM7_Electronic_Energy_ev -53792.70403

PM7_Dipole_Debye 7.49544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 517.6

PM7_COSMO_Volue_cubic_ang 614.58

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.590828832606508

OPENEYE_Name 3-[4-[4-[(3~{R},4~{S})-2-oxo-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbonyl]phenyl]propanehydroxamic acid

SMILES c1ccc(cc1)C2C(=O)N(C2c3ccccc3)C4CCN(CC4)C(=O)c5ccc(cc5)CCC(=O)NO

Canonical_SMILES ONC(=O)CCc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1

InChI 1/C30H31N3O4/c34-26(31-37)16-13-21-11-14-24(15-12-21)29(35)32-19-17-25(18-20-32)33-28(23-9-5-2-6-10-23)27(30(33)36)22-7-3-1-4-8-22/h1-12,14-15,25,27-28,37H,13,16-20H2,(H,31,34)/f/h31H

InChI_3D 1S/C30H31N3O4/c34-26(31-37)16-13-21-11-14-24(15-12-21)29(35)32-19-17-25(18-20-32)33-28(23-9-5-2-6-10-23)27(30(33)36)22-7-3-1-4-8-22/h1-12,14-15,25,27-28,37H,13,16-20H2,(H,31,34)/t27-,28-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,13,14,29,7,8,30,22,23,24,25,18,16,17,15,28,21,26,27,20,19,33,32,31,36,35,34,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;s16s19;s17s26;s22s23;s18;s21s29;s19s27s28;s20s24s25;s21;d19;d20;d21;s33;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;s29;s29;s30;s30;s33;s37;/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;-1.5126,4.8854,0;-2.3801,3.3829,0;2.6967,-4.7512,0;.9684,-4.5983,0;-1.2899,-3.0029,0;-1.137,-1.2746,0;-2.3832,5.388,0;-3.2507,3.8855,0;-1.5155,3.8854,0;1.8773,-4.169,0;-.7077,-2.1835,0;-3.2566,4.8906,0;2.1196,-1.4298,0;0,3.0104,0;-5.8547,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.0315,-2.4258,0;1.0355,-2.3377,0;;-4.1226,5.3906,0;-4.9887,5.8906,0;1.1236,-1.3417,0;0,2.0104,0;-5.8547,7.3906,0;2.8863,-.7877,0;.866,3.5104,0;-6.7207,5.8906,0;-6.7207,7.8906,0;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;-1.0793,5.1348,0;-2.3794,2.8829,0;3.1506,-4.5416,0;.5583,-4.3123,0;-1.0804,-3.4568,0;-.851,-.8645,0;-2.3817,5.888,0;-3.6829,3.6342,0;-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;-3.8726,5.8236,0;-4.3726,4.9576,0;-5.2387,5.4576,0;-4.7387,6.3236,0;-5.4217,7.6406,0;-6.7207,8.3906,0;

Duplicates CHEMBL5187072

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187072.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187072.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187072.sdf

Formula	C₃₀H₃₁N₃O₄
MW	497.59
InChIKey	KCGMKBKNBWLBEO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.3632
PSA	89.95
MR	147.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.68894
PM7_Total_Energy_ev	-5840.68526
PM7_Electronic_Energy_ev	-53792.70403
PM7_Dipole_Debye	7.49544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	517.6
PM7_COSMO_Volue_cubic_ang	614.58
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.590828832606508
OPENEYE_Name	3-[4-[4-[(3~{R},4~{S})-2-oxo-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbonyl]phenyl]propanehydroxamic acid
SMILES	c1ccc(cc1)C2C(=O)N(C2c3ccccc3)C4CCN(CC4)C(=O)c5ccc(cc5)CCC(=O)NO
Canonical_SMILES	ONC(=O)CCc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1
InChI	1/C30H31N3O4/c34-26(31-37)16-13-21-11-14-24(15-12-21)29(35)32-19-17-25(18-20-32)33-28(23-9-5-2-6-10-23)27(30(33)36)22-7-3-1-4-8-22/h1-12,14-15,25,27-28,37H,13,16-20H2,(H,31,34)/f/h31H
InChI_3D	1S/C30H31N3O4/c34-26(31-37)16-13-21-11-14-24(15-12-21)29(35)32-19-17-25(18-20-32)33-28(23-9-5-2-6-10-23)27(30(33)36)22-7-3-1-4-8-22/h1-12,14-15,25,27-28,37H,13,16-20H2,(H,31,34)/t27-,28-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,13,14,29,7,8,30,22,23,24,25,18,16,17,15,28,21,26,27,20,19,33,32,31,36,35,34,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;s16s19;s17s26;s22s23;s18;s21s29;s19s27s28;s20s24s25;s21;d19;d20;d21;s33;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;s29;s29;s30;s30;s33;s37;/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;-1.5126,4.8854,0;-2.3801,3.3829,0;2.6967,-4.7512,0;.9684,-4.5983,0;-1.2899,-3.0029,0;-1.137,-1.2746,0;-2.3832,5.388,0;-3.2507,3.8855,0;-1.5155,3.8854,0;1.8773,-4.169,0;-.7077,-2.1835,0;-3.2566,4.8906,0;2.1196,-1.4298,0;0,3.0104,0;-5.8547,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.0315,-2.4258,0;1.0355,-2.3377,0;;-4.1226,5.3906,0;-4.9887,5.8906,0;1.1236,-1.3417,0;0,2.0104,0;-5.8547,7.3906,0;2.8863,-.7877,0;.866,3.5104,0;-6.7207,5.8906,0;-6.7207,7.8906,0;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;-1.0793,5.1348,0;-2.3794,2.8829,0;3.1506,-4.5416,0;.5583,-4.3123,0;-1.0804,-3.4568,0;-.851,-.8645,0;-2.3817,5.888,0;-3.6829,3.6342,0;-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;-3.8726,5.8236,0;-4.3726,4.9576,0;-5.2387,5.4576,0;-4.7387,6.3236,0;-5.4217,7.6406,0;-6.7207,8.3906,0;
Duplicates	CHEMBL5187072
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187072.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187072.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187072.sdf