CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186001 (2527819)

Formula C₂₄H₂₀N₄O₂

MW 396.45

InChIKey UBZVRRZFGRKQHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.1741

PSA 71.25

MR 115.984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.56205

PM7_Total_Energy_ev -4550.78798

PM7_Electronic_Energy_ev -40524.21262

PM7_Dipole_Debye 3.52908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 375.85

PM7_COSMO_Volue_cubic_ang 485.8

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.5453726892735196

OPENEYE_Name (3~{S})-1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-3-phenyl-indolin-2-one

SMILES c1ccc(cc1)C2(c3ccccc3N(C2=O)Cc4cn(nn4)Cc5ccccc5)O

Canonical_SMILES O=C1N(Cc2nnn(c2)Cc2ccccc2)c2c([C@@]1(O)c1ccccc1)cccc2

InChI 1/C24H20N4O2/c29-23-24(30,19-11-5-2-6-12-19)21-13-7-8-14-22(21)28(23)17-20-16-27(26-25-20)15-18-9-3-1-4-10-18/h1-14,16,30H,15,17H2

InChI_3D 1S/C24H20N4O2/c29-23-24(30,19-11-5-2-6-12-19)21-13-7-8-14-22(21)28(23)17-20-16-27(26-25-20)15-18-9-3-1-4-10-18/h1-14,16,30H,15,17H2/t24-/m0/s1

AuxInfo 1/0/N:2,1,6,7,3,4,5,8,12,13,9,10,11,14,23,15,24,18,16,20,17,19,21,22,25,26,27,28,29,30/E:(3,4)(5,6)(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s2;d5;s3;d4;s5;s6;d7;s8;;d9s10;d11;d12s13;d14s17;d15;;s16s17s21;s18;s20;s20;d25;s15s23s26;s19s21s24;d21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s30;/rC:5.9503,-2.1928,0;2.0591,8.6514,0;5.0857,-2.6953,0;5.9533,-1.1928,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;4.2152,-2.1927,0;5.0828,-.6902,0;.868,-.4978,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;2.6858,6.7412,0;1.736,1.0058,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;2.9975,5.791,0;3.0028,2.268,0;4.2639,3.5298,0;4.265,4.5313,0;3.3093,4.8409,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;6.3833,-2.4428,0;1.9032,9.1265,0;5.0864,-3.1953,0;6.3867,-.9434,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;3.7829,-2.4439,0;5.0843,-.1902,0;.8677,-.9978,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;2.2251,4.0279,0;3.4726,5.9469,0;2.5224,5.6352,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4846,-1.9634,0;

Duplicates CHEMBL5186001;CHEMBL5208140

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186001.sdf

Formula	C₂₄H₂₀N₄O₂
MW	396.45
InChIKey	UBZVRRZFGRKQHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.1741
PSA	71.25
MR	115.984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.56205
PM7_Total_Energy_ev	-4550.78798
PM7_Electronic_Energy_ev	-40524.21262
PM7_Dipole_Debye	3.52908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	375.85
PM7_COSMO_Volue_cubic_ang	485.8
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.5453726892735196
OPENEYE_Name	(3~{S})-1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-3-phenyl-indolin-2-one
SMILES	c1ccc(cc1)C2(c3ccccc3N(C2=O)Cc4cn(nn4)Cc5ccccc5)O
Canonical_SMILES	O=C1N(Cc2nnn(c2)Cc2ccccc2)c2c([C@@]1(O)c1ccccc1)cccc2
InChI	1/C24H20N4O2/c29-23-24(30,19-11-5-2-6-12-19)21-13-7-8-14-22(21)28(23)17-20-16-27(26-25-20)15-18-9-3-1-4-10-18/h1-14,16,30H,15,17H2
InChI_3D	1S/C24H20N4O2/c29-23-24(30,19-11-5-2-6-12-19)21-13-7-8-14-22(21)28(23)17-20-16-27(26-25-20)15-18-9-3-1-4-10-18/h1-14,16,30H,15,17H2/t24-/m0/s1
AuxInfo	1/0/N:2,1,6,7,3,4,5,8,12,13,9,10,11,14,23,15,24,18,16,20,17,19,21,22,25,26,27,28,29,30/E:(3,4)(5,6)(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s2;d5;s3;d4;s5;s6;d7;s8;;d9s10;d11;d12s13;d14s17;d15;;s16s17s21;s18;s20;s20;d25;s15s23s26;s19s21s24;d21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s30;/rC:5.9503,-2.1928,0;2.0591,8.6514,0;5.0857,-2.6953,0;5.9533,-1.1928,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;4.2152,-2.1927,0;5.0828,-.6902,0;.868,-.4978,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;2.6858,6.7412,0;1.736,1.0058,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;2.9975,5.791,0;3.0028,2.268,0;4.2639,3.5298,0;4.265,4.5313,0;3.3093,4.8409,0;2.6938,1.3169,0;4.2858,.5024,0;1.9819,-1.9112,0;6.3833,-2.4428,0;1.9032,9.1265,0;5.0864,-3.1953,0;6.3867,-.9434,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;3.7829,-2.4439,0;5.0843,-.1902,0;.8677,-.9978,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;2.2251,4.0279,0;3.4726,5.9469,0;2.5224,5.6352,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4846,-1.9634,0;
Duplicates	CHEMBL5186001;CHEMBL5208140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186001.sdf