CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101584_p0 (1681)

Formula C₂₄H₃₄N₂O₃

MW 398.54

InChIKey MWOKDKFZCLUNEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.6453

PSA 49.85

MR 122.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.07945

PM7_Total_Energy_ev -4664.07693

PM7_Electronic_Energy_ev -44703.93928

PM7_Dipole_Debye 3.28853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 388.79

PM7_COSMO_Volue_cubic_ang 539.05

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.6698926579925653

OPENEYE_Name 1-[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-butan-1-one

SMILES c1cc(ccc1C(=O)C2CC2)OCCCN3CC4CC3CN4C(=O)CC(C)(C)C

Canonical_SMILES O=C(N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(cc1)C(=O)C1CC1)CC(C)(C)C

InChI 1/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3

InChI_3D 1S/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3/t19-,20-/m0/s1

AuxInfo 1/0/N:17,18,19,21,9,10,1,2,3,4,22,23,11,20,13,12,14,5,15,16,6,8,7,24,26,25,28,27,29/E:(1,2,3)(5,6)(7,8)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s7s9s10;s11s12;s11s13;;;;s8;;s21;s21;s17s18s19s20;s8s12s16;s13s15s22;d7;d8;s6s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;-5.2361,6.0182,0;-5.2301,4.0078,0;-5.239,7.0181,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;3.4619,1.0076,0;2.0951,1.3706,0;3.0989,-.3592,0;1.732,.0038,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;2.597,.5057,0;;-1.7572,1.018,0;-4.3745,7.5207,0;.8693,-1.4981,0;-5.2272,3.0078,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;3.2109,1.4401,0;3.7128,.5752,0;3.8944,1.2586,0;2.5275,1.6216,0;1.6626,1.1197,0;1.8441,1.8031,0;3.5313,-.1083,0;2.6664,-.6102,0;3.3498,-.7917,0;1.4811,.4363,0;1.983,-.4286,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;

Duplicates CHEMBL101584_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p0.sdf

Formula	C₂₄H₃₄N₂O₃
MW	398.54
InChIKey	MWOKDKFZCLUNEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.6453
PSA	49.85
MR	122.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.07945
PM7_Total_Energy_ev	-4664.07693
PM7_Electronic_Energy_ev	-44703.93928
PM7_Dipole_Debye	3.28853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	388.79
PM7_COSMO_Volue_cubic_ang	539.05
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.6698926579925653
OPENEYE_Name	1-[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-butan-1-one
SMILES	c1cc(ccc1C(=O)C2CC2)OCCCN3CC4CC3CN4C(=O)CC(C)(C)C
Canonical_SMILES	O=C(N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(cc1)C(=O)C1CC1)CC(C)(C)C
InChI	1/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3
InChI_3D	1S/C24H34N2O3/c1-24(2,3)14-22(27)26-16-19-13-20(26)15-25(19)11-4-12-29-21-9-7-18(8-10-21)23(28)17-5-6-17/h7-10,17,19-20H,4-6,11-16H2,1-3H3/t19-,20-/m0/s1
AuxInfo	1/0/N:17,18,19,21,9,10,1,2,3,4,22,23,11,20,13,12,14,5,15,16,6,8,7,24,26,25,28,27,29/E:(1,2,3)(5,6)(7,8)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s7s9s10;s11s12;s11s13;;;;s8;;s21;s21;s17s18s19s20;s8s12s16;s13s15s22;d7;d8;s6s23;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;-5.2361,6.0182,0;-5.2301,4.0078,0;-5.239,7.0181,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;3.4619,1.0076,0;2.0951,1.3706,0;3.0989,-.3592,0;1.732,.0038,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;2.597,.5057,0;;-1.7572,1.018,0;-4.3745,7.5207,0;.8693,-1.4981,0;-5.2272,3.0078,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;3.2109,1.4401,0;3.7128,.5752,0;3.8944,1.2586,0;2.5275,1.6216,0;1.6626,1.1197,0;1.8441,1.8031,0;3.5313,-.1083,0;2.6664,-.6102,0;3.3498,-.7917,0;1.4811,.4363,0;1.983,-.4286,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;
Duplicates	CHEMBL101584_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101584_p0.sdf