CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193991 (2536553)

Formula C₂₂H₁₆ClN₃O₃

MW 405.84

InChIKey ATKBCIPAJGNLOX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

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 5.94

logP 3.9907

PSA 63.16

MR 120.252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.25836

PM7_Total_Energy_ev -4626.97391

PM7_Electronic_Energy_ev -37783.33917

PM7_Dipole_Debye 3.78874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 389.98

PM7_COSMO_Volue_cubic_ang 447.4

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 2.892467483108108

OPENEYE_Name (2~{R})-7'-chloro-5-(4-methoxyphenyl)-3-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one

SMILES c1ccc(cc1)N2C3(c4cccc(c4NC3=O)Cl)OC(=N2)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C1=NN([C@]2(O1)C(=O)Nc1c2cccc1Cl)c1ccccc1

InChI 1/C22H16ClN3O3/c1-28-16-12-10-14(11-13-16)20-25-26(15-6-3-2-4-7-15)22(29-20)17-8-5-9-18(23)19(17)24-21(22)27/h2-13H,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H16ClN3O3/c1-28-16-12-10-14(11-13-16)20-25-26(15-6-3-2-4-7-15)22(29-20)17-8-5-9-18(23)19(17)24-21(22)27/h2-13H,1H3,(H,24,27)/t22-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,8,9,7,12,5,6,10,11,13,15,17,14,18,16,19,20,21,29,24,23,25,26,28,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;s4;s5d6;s7;d8s9;d14;s10d11;d12s16;s13;;s14s20;;d19;s16s20;s15s21s23;d20;s19s21;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.118,1.6651,0;.6784,7.0206,0;2.082,6.0008,0;-.618,2.5311,0;-.8675,1.5027,0;.8675,1.5027,0;1.2692,7.8339,0;2.6729,6.8141,0;-2.118,1.6651,0;1.0878,6.1083,0;-1.118,3.3971,0;0,2.0104,0;-2.118,3.3971,0;2.2695,7.7347,0;-2.618,2.5311,0;.5,5.2992,0;-1.618,4.936,0;-.809,4.3482,0;2.4505,9.4573,0;.809,4.3482,0;-2.427,4.3482,0;0,3.7604,0;-1.618,5.936,0;-.5,5.2992,0;2.8573,8.5437,0;-3.618,2.5311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.868,1.2321,0;.1811,7.0722,0;2.2847,5.5438,0;-.118,2.5311,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0645,8.29,0;3.17,6.7603,0;-2.368,1.2321,0;1.9937,9.2539,0;2.9073,9.6606,0;2.2471,9.914,0;-2.9026,4.5027,0;

Duplicates CHEMBL5193991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193991.sdf

Formula	C₂₂H₁₆ClN₃O₃
MW	405.84
InChIKey	ATKBCIPAJGNLOX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
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	5.94
logP	3.9907
PSA	63.16
MR	120.252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.25836
PM7_Total_Energy_ev	-4626.97391
PM7_Electronic_Energy_ev	-37783.33917
PM7_Dipole_Debye	3.78874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	389.98
PM7_COSMO_Volue_cubic_ang	447.4
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	2.892467483108108
OPENEYE_Name	(2~{R})-7'-chloro-5-(4-methoxyphenyl)-3-phenyl-spiro[1,3,4-oxadiazole-2,3'-indoline]-2'-one
SMILES	c1ccc(cc1)N2C3(c4cccc(c4NC3=O)Cl)OC(=N2)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C1=NN([C@]2(O1)C(=O)Nc1c2cccc1Cl)c1ccccc1
InChI	1/C22H16ClN3O3/c1-28-16-12-10-14(11-13-16)20-25-26(15-6-3-2-4-7-15)22(29-20)17-8-5-9-18(23)19(17)24-21(22)27/h2-13H,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H16ClN3O3/c1-28-16-12-10-14(11-13-16)20-25-26(15-6-3-2-4-7-15)22(29-20)17-8-5-9-18(23)19(17)24-21(22)27/h2-13H,1H3,(H,24,27)/t22-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,8,9,7,12,5,6,10,11,13,15,17,14,18,16,19,20,21,29,24,23,25,26,28,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;s4;s5d6;s7;d8s9;d14;s10d11;d12s16;s13;;s14s20;;d19;s16s20;s15s21s23;d20;s19s21;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.118,1.6651,0;.6784,7.0206,0;2.082,6.0008,0;-.618,2.5311,0;-.8675,1.5027,0;.8675,1.5027,0;1.2692,7.8339,0;2.6729,6.8141,0;-2.118,1.6651,0;1.0878,6.1083,0;-1.118,3.3971,0;0,2.0104,0;-2.118,3.3971,0;2.2695,7.7347,0;-2.618,2.5311,0;.5,5.2992,0;-1.618,4.936,0;-.809,4.3482,0;2.4505,9.4573,0;.809,4.3482,0;-2.427,4.3482,0;0,3.7604,0;-1.618,5.936,0;-.5,5.2992,0;2.8573,8.5437,0;-3.618,2.5311,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.868,1.2321,0;.1811,7.0722,0;2.2847,5.5438,0;-.118,2.5311,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0645,8.29,0;3.17,6.7603,0;-2.368,1.2321,0;1.9937,9.2539,0;2.9073,9.6606,0;2.2471,9.914,0;-2.9026,4.5027,0;
Duplicates	CHEMBL5193991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193991.sdf