CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198762 (2541692)

Formula C₂₁H₂₆N₄O₂

MW 366.46

InChIKey KESHTJCSTIPJBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.7059

PSA 68.09

MR 107.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.39662

PM7_Total_Energy_ev -4264.35561

PM7_Electronic_Energy_ev -37272.38956

PM7_Dipole_Debye 10.34569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 374.75

PM7_COSMO_Volue_cubic_ang 465.77

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 3.190593726754277

OPENEYE_Name 1-[[1-[(1~{S},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl]triazol-4-yl]methyl]indoline-2,3-dione

SMILES c1ccc2c(c1)C(=O)C(=O)N2Cc3cn(nn3)C4CC(CCC4C(C)C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@H](C1)n1nnc(c1)CN1c2ccccc2C(=O)C1=O)C(C)C

InChI 1/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3

InChI_3D 1S/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3/t14-,16+,19+/m1/s1

AuxInfo 1/0/N:18,19,17,1,2,3,4,11,12,13,20,5,21,14,8,15,6,7,16,9,10,22,23,25,24,26,27/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;s9;;s11;;s11s13;s12;s13s15;s14;;;s8;s15s18s19;s8;d22;s5s16s23;s7s10s20;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.2624,3.5293,0;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;3.2858,.5023,0;6.1739,7.5045,0;5.2115,7.2325,0;6.6506,5.8362,0;6.8946,6.8113,0;4.9675,6.2574,0;5.6858,5.5543,0;8.4934,6.0997,0;2.9615,6.0613,0;2.4584,7.383,0;3.0028,2.268,0;3.3708,6.9737,0;2.7242,4.03,0;3.312,4.841,0;4.2671,4.5297,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6664,3.2347,0;6.5783,7.7985,0;5.9555,7.9543,0;5.1607,7.7299,0;4.7128,7.2683,0;6.7044,5.3391,0;7.1494,5.8019,0;7.1738,7.2261,0;4.6859,5.8442,0;5.9055,5.1051,0;8.2901,5.6429,0;8.6967,6.5565,0;8.9502,5.8964,0;2.5053,6.2659,0;3.4177,5.8566,0;2.7569,5.6051,0;2.6631,7.8392,0;2.2538,6.9268,0;2.0023,7.5877,0;3.4783,2.1135,0;2.5273,2.4225,0;3.5755,7.4299,0;

Duplicates CHEMBL5198762

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198762.sdf

Formula	C₂₁H₂₆N₄O₂
MW	366.46
InChIKey	KESHTJCSTIPJBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.7059
PSA	68.09
MR	107.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.39662
PM7_Total_Energy_ev	-4264.35561
PM7_Electronic_Energy_ev	-37272.38956
PM7_Dipole_Debye	10.34569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	374.75
PM7_COSMO_Volue_cubic_ang	465.77
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	3.190593726754277
OPENEYE_Name	1-[[1-[(1~{S},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl]triazol-4-yl]methyl]indoline-2,3-dione
SMILES	c1ccc2c(c1)C(=O)C(=O)N2Cc3cn(nn3)C4CC(CCC4C(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@H](C1)n1nnc(c1)CN1c2ccccc2C(=O)C1=O)C(C)C
InChI	1/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3
InChI_3D	1S/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3/t14-,16+,19+/m1/s1
AuxInfo	1/0/N:18,19,17,1,2,3,4,11,12,13,20,5,21,14,8,15,6,7,16,9,10,22,23,25,24,26,27/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;s9;;s11;;s11s13;s12;s13s15;s14;;;s8;s15s18s19;s8;d22;s5s16s23;s7s10s20;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.2624,3.5293,0;1.736,-.0012,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;3.2858,.5023,0;6.1739,7.5045,0;5.2115,7.2325,0;6.6506,5.8362,0;6.8946,6.8113,0;4.9675,6.2574,0;5.6858,5.5543,0;8.4934,6.0997,0;2.9615,6.0613,0;2.4584,7.383,0;3.0028,2.268,0;3.3708,6.9737,0;2.7242,4.03,0;3.312,4.841,0;4.2671,4.5297,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6664,3.2347,0;6.5783,7.7985,0;5.9555,7.9543,0;5.1607,7.7299,0;4.7128,7.2683,0;6.7044,5.3391,0;7.1494,5.8019,0;7.1738,7.2261,0;4.6859,5.8442,0;5.9055,5.1051,0;8.2901,5.6429,0;8.6967,6.5565,0;8.9502,5.8964,0;2.5053,6.2659,0;3.4177,5.8566,0;2.7569,5.6051,0;2.6631,7.8392,0;2.2538,6.9268,0;2.0023,7.5877,0;3.4783,2.1135,0;2.5273,2.4225,0;3.5755,7.4299,0;
Duplicates	CHEMBL5198762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198762.sdf