CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193633 (2536145)

Formula C₂₂H₁₇N₃O₃

MW 371.39

InChIKey UPHXHZNEAPJYLJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 3.3373

PSA 63.16

MR 115.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.70117

PM7_Total_Energy_ev -4373.47638

PM7_Electronic_Energy_ev -35512.20936

PM7_Dipole_Debye 3.13575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.978

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 373.74

PM7_COSMO_Volue_cubic_ang 426.09

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 7.978

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 2.5811224601867107

OPENEYE_Name (2~{S})-5-(4-methoxyphenyl)-3-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one

SMILES c1ccc(cc1)N2C3(c4ccccc4NC3=O)OC(=N2)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C1=NN([C@@]2(O1)C(=O)Nc1c2cccc1)c1ccccc1

InChI 1/C22H17N3O3/c1-27-17-13-11-15(12-14-17)20-24-25(16-7-3-2-4-8-16)22(28-20)18-9-5-6-10-19(18)23-21(22)26/h2-14H,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H17N3O3/c1-27-17-13-11-15(12-14-17)20-24-25(16-7-3-2-4-8-16)22(28-20)18-9-5-6-10-19(18)23-21(22)26/h2-14H,1H3,(H,23,26)/t22-/m0/s1

AuxInfo 1/1/N:22,1,3,4,2,5,9,10,8,11,6,7,12,13,14,16,18,15,17,19,20,21,24,23,25,26,28,27/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3;d4;s5;d6;s7;s6d7;d8;d9s10;d11s15;s12d13;s14;;s15s20;;d19;s17s20;s16s21s23;d20;s19s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s24;/rC:;-1.118,1.6651,0;-.8675,.4975,0;.8675,.4975,0;-2.118,1.6651,0;.6784,7.0206,0;2.082,6.0008,0;-.618,2.5311,0;-.8675,1.5027,0;.8675,1.5027,0;-2.618,2.5311,0;1.2692,7.8339,0;2.6729,6.8141,0;1.0878,6.1083,0;-1.118,3.3971,0;0,2.0104,0;-2.118,3.3971,0;2.2695,7.7347,0;.5,5.2992,0;-1.618,4.936,0;-.809,4.3482,0;2.4505,9.4573,0;.809,4.3482,0;-2.4271,4.3482,0;0,3.7604,0;-1.618,5.936,0;-.5,5.2992,0;2.8573,8.5437,0;0,-.5,0;-.868,1.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-2.368,1.2321,0;.1811,7.0722,0;2.2847,5.5438,0;-.118,2.5311,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.118,2.5311,0;1.0645,8.29,0;3.17,6.7603,0;1.9937,9.2539,0;2.9073,9.6606,0;2.2471,9.914,0;-2.9026,4.5027,0;

Duplicates CHEMBL5193633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193633.sdf

Formula	C₂₂H₁₇N₃O₃
MW	371.39
InChIKey	UPHXHZNEAPJYLJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	3.3373
PSA	63.16
MR	115.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.70117
PM7_Total_Energy_ev	-4373.47638
PM7_Electronic_Energy_ev	-35512.20936
PM7_Dipole_Debye	3.13575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.978
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	373.74
PM7_COSMO_Volue_cubic_ang	426.09
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	7.978
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	2.5811224601867107
OPENEYE_Name	(2~{S})-5-(4-methoxyphenyl)-3-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one
SMILES	c1ccc(cc1)N2C3(c4ccccc4NC3=O)OC(=N2)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C1=NN([C@@]2(O1)C(=O)Nc1c2cccc1)c1ccccc1
InChI	1/C22H17N3O3/c1-27-17-13-11-15(12-14-17)20-24-25(16-7-3-2-4-8-16)22(28-20)18-9-5-6-10-19(18)23-21(22)26/h2-14H,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H17N3O3/c1-27-17-13-11-15(12-14-17)20-24-25(16-7-3-2-4-8-16)22(28-20)18-9-5-6-10-19(18)23-21(22)26/h2-14H,1H3,(H,23,26)/t22-/m0/s1
AuxInfo	1/1/N:22,1,3,4,2,5,9,10,8,11,6,7,12,13,14,16,18,15,17,19,20,21,24,23,25,26,28,27/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;s3;d4;s5;d6;s7;s6d7;d8;d9s10;d11s15;s12d13;s14;;s15s20;;d19;s17s20;s16s21s23;d20;s19s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s24;/rC:;-1.118,1.6651,0;-.8675,.4975,0;.8675,.4975,0;-2.118,1.6651,0;.6784,7.0206,0;2.082,6.0008,0;-.618,2.5311,0;-.8675,1.5027,0;.8675,1.5027,0;-2.618,2.5311,0;1.2692,7.8339,0;2.6729,6.8141,0;1.0878,6.1083,0;-1.118,3.3971,0;0,2.0104,0;-2.118,3.3971,0;2.2695,7.7347,0;.5,5.2992,0;-1.618,4.936,0;-.809,4.3482,0;2.4505,9.4573,0;.809,4.3482,0;-2.4271,4.3482,0;0,3.7604,0;-1.618,5.936,0;-.5,5.2992,0;2.8573,8.5437,0;0,-.5,0;-.868,1.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-2.368,1.2321,0;.1811,7.0722,0;2.2847,5.5438,0;-.118,2.5311,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.118,2.5311,0;1.0645,8.29,0;3.17,6.7603,0;1.9937,9.2539,0;2.9073,9.6606,0;2.2471,9.914,0;-2.9026,4.5027,0;
Duplicates	CHEMBL5193633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193633.sdf