CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187458 (2529380)

Formula C₂₆H₂₂N₂O₃

MW 410.47

InChIKey BASWBJUTEYKRON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.0163

PSA 59.5

MR 119.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.73862

PM7_Total_Energy_ev -4746.95908

PM7_Electronic_Energy_ev -41084.33863

PM7_Dipole_Debye 5.70249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 422.28

PM7_COSMO_Volue_cubic_ang 489.85

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 3.2517339102876646

OPENEYE_Name (3~{R})-1'-[1-(6-phenyl-3-pyridyl)cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one

SMILES c1ccc(cc1)c2ccc(cn2)C3(CC3)C(=O)N4CCC5(C4)c6ccccc6C(=O)O5

Canonical_SMILES O=C1O[C@@]2(c3c1cccc3)CCN(C2)C(=O)C1(CC1)c1ccc(nc1)c1ccccc1

InChI 1/C26H22N2O3/c29-23-20-8-4-5-9-21(20)26(31-23)14-15-28(17-26)24(30)25(12-13-25)19-10-11-22(27-16-19)18-6-2-1-3-7-18/h1-11,16H,12-15,17H2

InChI_3D 1S/C26H22N2O3/c29-23-20-8-4-5-9-21(20)26(31-23)14-15-28(17-26)24(30)25(12-13-25)19-10-11-22(27-16-19)18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/t26-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,20,21,22,23,12,24,13,15,14,16,17,18,19,25,26,27,28,29,30,31/E:(2,3)(6,7)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;d8;s10d12;d9s14;s11s13;s14;;;s20;;s22;;s15s19s20s21;s16s22s24;s12d17;s19s23s24;d18;d19;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;8.9,-.0225,0;8.1792,-.7156,0;-1.7439,3.0052,0;-2.607,1.5001,0;8.6602,.9483,0;7.2185,-.4379,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;7.6995,1.226,0;.8675,.4975,0;6.9787,.533,0;-.8675,1.5027,0;7.2631,2.1258,0;3.5096,.9584,0;2.0384,-1.3209,0;3.0235,-1.149,0;5.921,.0199,0;4.9304,-.1171,0;5.2148,1.4757,0;2.3818,-.3797,0;6.0968,1.0043,0;0,2.0104,0;4.494,.7826,0;7.7345,3.0077,0;3.1696,1.8989,0;6.2726,1.9888,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;9.3803,-.1614,0;8.2991,-1.201,0;-1.3124,3.2578,0;-2.607,1.0001,0;9.0206,1.2949,0;6.8581,-.7844,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;5.9373,-.4798,0;6.4197,-.016,0;4.4602,-.2871,0;5.0503,-.6025,0;5.4953,1.8896,0;4.8325,1.798,0;

Duplicates CHEMBL5187458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187458.sdf

Formula	C₂₆H₂₂N₂O₃
MW	410.47
InChIKey	BASWBJUTEYKRON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.0163
PSA	59.5
MR	119.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.73862
PM7_Total_Energy_ev	-4746.95908
PM7_Electronic_Energy_ev	-41084.33863
PM7_Dipole_Debye	5.70249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	422.28
PM7_COSMO_Volue_cubic_ang	489.85
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	3.2517339102876646
OPENEYE_Name	(3~{R})-1'-[1-(6-phenyl-3-pyridyl)cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one
SMILES	c1ccc(cc1)c2ccc(cn2)C3(CC3)C(=O)N4CCC5(C4)c6ccccc6C(=O)O5
Canonical_SMILES	O=C1O[C@@]2(c3c1cccc3)CCN(C2)C(=O)C1(CC1)c1ccc(nc1)c1ccccc1
InChI	1/C26H22N2O3/c29-23-20-8-4-5-9-21(20)26(31-23)14-15-28(17-26)24(30)25(12-13-25)19-10-11-22(27-16-19)18-6-2-1-3-7-18/h1-11,16H,12-15,17H2
InChI_3D	1S/C26H22N2O3/c29-23-20-8-4-5-9-21(20)26(31-23)14-15-28(17-26)24(30)25(12-13-25)19-10-11-22(27-16-19)18-6-2-1-3-7-18/h1-11,16H,12-15,17H2/t26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,20,21,22,23,12,24,13,15,14,16,17,18,19,25,26,27,28,29,30,31/E:(2,3)(6,7)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;d6s7;d8;s10d12;d9s14;s11s13;s14;;;s20;;s22;;s15s19s20s21;s16s22s24;s12d17;s19s23s24;d18;d19;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;8.9,-.0225,0;8.1792,-.7156,0;-1.7439,3.0052,0;-2.607,1.5001,0;8.6602,.9483,0;7.2185,-.4379,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;7.6995,1.226,0;.8675,.4975,0;6.9787,.533,0;-.8675,1.5027,0;7.2631,2.1258,0;3.5096,.9584,0;2.0384,-1.3209,0;3.0235,-1.149,0;5.921,.0199,0;4.9304,-.1171,0;5.2148,1.4757,0;2.3818,-.3797,0;6.0968,1.0043,0;0,2.0104,0;4.494,.7826,0;7.7345,3.0077,0;3.1696,1.8989,0;6.2726,1.9888,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;9.3803,-.1614,0;8.2991,-1.201,0;-1.3124,3.2578,0;-2.607,1.0001,0;9.0206,1.2949,0;6.8581,-.7844,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;5.9373,-.4798,0;6.4197,-.016,0;4.4602,-.2871,0;5.0503,-.6025,0;5.4953,1.8896,0;4.8325,1.798,0;
Duplicates	CHEMBL5187458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187458.sdf