CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188613 (2530602)

Formula C₂₆H₂₂N₂O₃

MW 410.47

InChIKey CYCOBCCRDVVLRR-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 0.09778

PM7_Total_Energy_ev -4746.98329

PM7_Electronic_Energy_ev -41012.87983

PM7_Dipole_Debye 6.95348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 425.09

PM7_COSMO_Volue_cubic_ang 488.68

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 3.25958264134815

OPENEYE_Name (3~{R})-1'-[1-[4-(2-pyridyl)phenyl]cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccccn6

Canonical_SMILES O=C1O[C@@]2(c3c1cccc3)CCN(C2)C(=O)C1(CC1)c1ccc(cc1)c1ccccn1

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

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

AuxInfo 1/0/N:1,2,3,4,7,8,11,5,6,9,10,20,21,22,12,23,24,13,15,14,16,17,18,19,25,26,27,28,29,30,31/E:(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;s4;s5d6;d7;s9d10;d8s14;d11s13;s14;;;s20;;s22;;s15s19s20s21;s16s22s24;d12s17;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:7.9556,9.6899,0;8.194,8.7187,0;;-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;6.9954,9.969,0;7.4721,8.0267,0;2.6071,3.5002,0;3.4701,1.9951,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;6.2735,9.277,0;3.479,3.0002,0;6.5119,8.3058,0;.8675,1.5027,0;5.2762,9.3504,0;4.4046,5.5174,0;5.6394,3.1018,0;5.9845,4.0404,0;6.4256,7.1334,0;6.0475,6.2076,0;4.8119,7.2522,0;4.9971,3.8707,0;5.6619,7.779,0;0,2.0104,0;5.0502,6.2811,0;4.7494,10.2004,0;3.4205,5.6946,0;4.8982,8.4246,0;8.3166,10.0359,0;8.6741,8.5791,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;6.8762,10.4546,0;7.5913,7.5411,0;2.6071,4.0002,0;3.9016,1.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0717,2.8505,0;5.317,2.7196,0;5.9866,4.5404,0;6.4766,3.9517,0;6.8662,6.8971,0;6.7067,7.5469,0;5.9589,5.7156,0;6.5277,6.068,0;4.5944,7.7024,0;4.3414,7.0829,0;

Duplicates CHEMBL5188613

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188613.sdf

Formula	C₂₆H₂₂N₂O₃
MW	410.47
InChIKey	CYCOBCCRDVVLRR-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	0.09778
PM7_Total_Energy_ev	-4746.98329
PM7_Electronic_Energy_ev	-41012.87983
PM7_Dipole_Debye	6.95348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	425.09
PM7_COSMO_Volue_cubic_ang	488.68
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	3.25958264134815
OPENEYE_Name	(3~{R})-1'-[1-[4-(2-pyridyl)phenyl]cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccccn6
Canonical_SMILES	O=C1O[C@@]2(c3c1cccc3)CCN(C2)C(=O)C1(CC1)c1ccc(cc1)c1ccccn1
InChI	1/C26H22N2O3/c29-23-20-5-1-2-6-21(20)26(31-23)14-16-28(17-26)24(30)25(12-13-25)19-10-8-18(9-11-19)22-7-3-4-15-27-22/h1-11,15H,12-14,16-17H2
InChI_3D	1S/C26H22N2O3/c29-23-20-5-1-2-6-21(20)26(31-23)14-16-28(17-26)24(30)25(12-13-25)19-10-8-18(9-11-19)22-7-3-4-15-27-22/h1-11,15H,12-14,16-17H2/t26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,11,5,6,9,10,20,21,22,12,23,24,13,15,14,16,17,18,19,25,26,27,28,29,30,31/E:(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;s4;s5d6;d7;s9d10;d8s14;d11s13;s14;;;s20;;s22;;s15s19s20s21;s16s22s24;d12s17;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:7.9556,9.6899,0;8.194,8.7187,0;;-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;6.9954,9.969,0;7.4721,8.0267,0;2.6071,3.5002,0;3.4701,1.9951,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;6.2735,9.277,0;3.479,3.0002,0;6.5119,8.3058,0;.8675,1.5027,0;5.2762,9.3504,0;4.4046,5.5174,0;5.6394,3.1018,0;5.9845,4.0404,0;6.4256,7.1334,0;6.0475,6.2076,0;4.8119,7.2522,0;4.9971,3.8707,0;5.6619,7.779,0;0,2.0104,0;5.0502,6.2811,0;4.7494,10.2004,0;3.4205,5.6946,0;4.8982,8.4246,0;8.3166,10.0359,0;8.6741,8.5791,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;6.8762,10.4546,0;7.5913,7.5411,0;2.6071,4.0002,0;3.9016,1.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0717,2.8505,0;5.317,2.7196,0;5.9866,4.5404,0;6.4766,3.9517,0;6.8662,6.8971,0;6.7067,7.5469,0;5.9589,5.7156,0;6.5277,6.068,0;4.5944,7.7024,0;4.3414,7.0829,0;
Duplicates	CHEMBL5188613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188613.sdf