CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192800_t1 (2535236)

Formula C₃₀H₂₉N₃O₄

MW 495.58

InChIKey ZBTYBJSFHUCFSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.7599

PSA 87.12

MR 148.371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.34259

PM7_Total_Energy_ev -5812.24514

PM7_Electronic_Energy_ev -52888.07041

PM7_Dipole_Debye 6.8805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 514.75

PM7_COSMO_Volue_cubic_ang 609.7

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 4.238155381591433

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

SMILES c1ccc(cc1)C2C(=O)N(C2c3ccccc3)C4CCN(CC4)C(=O)c5ccc(cc5)CCC(=O)N=O

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

InChI 1/C30H29N3O4/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/h1-12,14-15,25,27-28H,13,16-20H2

InChI_3D 1S/C30H29N3O4/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/h1-12,14-15,25,27-28H,13,16-20H2/t27-,28-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,13,14,7,8,20,9,10,21,24,25,26,27,15,17,18,16,30,23,28,29,22,19,33,32,31,36,35,34,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s8;s3;d4;s5;d6;s7d8;s9d10;d11s12;d13s14;;s15;s20;s16;s21;;;s24;s25;s17s19;s18s28;s24s25;s19s29s30;s22s26s27;s23;d19;d22;d23;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;/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;-3.2595,3.8906,0;-2.392,5.3931,0;-2.389,3.388,0;-1.5215,4.8905,0;2.6967,-4.7512,0;.9684,-4.5983,0;-1.2899,-3.0029,0;-1.137,-1.2746,0;-3.2566,4.8906,0;-1.5155,3.8854,0;1.8773,-4.169,0;-.7077,-2.1835,0;2.1196,-1.4298,0;-4.1226,5.3906,0;-4.9887,5.8906,0;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;;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;-3.6929,3.6412,0;-2.3927,5.8931,0;-2.3905,2.888,0;-1.0892,5.1418,0;3.1506,-4.5416,0;.5583,-4.3123,0;-1.0804,-3.4568,0;-.851,-.8645,0;-3.8726,5.8236,0;-4.3726,4.9576,0;-4.7387,6.3236,0;-5.2387,5.4576,0;-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;

Duplicates CHEMBL5192800_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192800_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192800_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192800_t1.sdf

Formula	C₃₀H₂₉N₃O₄
MW	495.58
InChIKey	ZBTYBJSFHUCFSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.7599
PSA	87.12
MR	148.371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.34259
PM7_Total_Energy_ev	-5812.24514
PM7_Electronic_Energy_ev	-52888.07041
PM7_Dipole_Debye	6.8805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	514.75
PM7_COSMO_Volue_cubic_ang	609.7
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	4.238155381591433
OPENEYE_Name	~{N}-oxo-3-[4-[4-[(3~{R},4~{S})-2-oxo-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbonyl]phenyl]propanamide
SMILES	c1ccc(cc1)C2C(=O)N(C2c3ccccc3)C4CCN(CC4)C(=O)c5ccc(cc5)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1
InChI	1/C30H29N3O4/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/h1-12,14-15,25,27-28H,13,16-20H2
InChI_3D	1S/C30H29N3O4/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/h1-12,14-15,25,27-28H,13,16-20H2/t27-,28-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,13,14,7,8,20,9,10,21,24,25,26,27,15,17,18,16,30,23,28,29,22,19,33,32,31,36,35,34,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s8;s3;d4;s5;d6;s7d8;s9d10;d11s12;d13s14;;s15;s20;s16;s21;;;s24;s25;s17s19;s18s28;s24s25;s19s29s30;s22s26s27;s23;d19;d22;d23;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;/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;-3.2595,3.8906,0;-2.392,5.3931,0;-2.389,3.388,0;-1.5215,4.8905,0;2.6967,-4.7512,0;.9684,-4.5983,0;-1.2899,-3.0029,0;-1.137,-1.2746,0;-3.2566,4.8906,0;-1.5155,3.8854,0;1.8773,-4.169,0;-.7077,-2.1835,0;2.1196,-1.4298,0;-4.1226,5.3906,0;-4.9887,5.8906,0;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;;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;-3.6929,3.6412,0;-2.3927,5.8931,0;-2.3905,2.888,0;-1.0892,5.1418,0;3.1506,-4.5416,0;.5583,-4.3123,0;-1.0804,-3.4568,0;-.851,-.8645,0;-3.8726,5.8236,0;-4.3726,4.9576,0;-4.7387,6.3236,0;-5.2387,5.4576,0;-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;
Duplicates	CHEMBL5192800_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192800_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192800_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192800_t1.sdf