CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187379 (2529285)

Formula C₂₈H₂₂N₄O₂

MW 446.51

InChIKey PPECRJNULWHUIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 61

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 3.97

logP 4.3273

PSA 71.25

MR 133.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.01866

PM7_Total_Energy_ev -5068.94311

PM7_Electronic_Energy_ev -48129.92789

PM7_Dipole_Debye 3.29192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 419.44

PM7_COSMO_Volue_cubic_ang 547.13

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.797664043736569

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

SMILES c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5ccc6ccccc6c5)O

Canonical_SMILES O=C1N(Cc2nnn(c2)Cc2ccccc2)c2c([C@]1(O)c1ccc3c(c1)cccc3)cccc2

InChI 1/C28H22N4O2/c33-27-28(34,23-15-14-21-10-4-5-11-22(21)16-23)25-12-6-7-13-26(25)32(27)19-24-18-31(30-29-24)17-20-8-2-1-3-9-20/h1-16,18,34H,17,19H2

InChI_3D 1S/C28H22N4O2/c33-27-28(34,23-15-14-21-10-4-5-11-22(21)16-23)25-12-6-7-13-26(25)32(27)19-24-18-31(30-29-24)17-20-8-2-1-3-9-20/h1-16,18,34H,17,19H2/t28-/m1/s1

AuxInfo 1/0/N:1,5,6,2,3,4,7,13,14,8,9,11,15,10,12,16,27,17,28,22,18,19,20,24,21,23,25,26,29,30,31,32,33,34/E:(2,3)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;;s4;d10;s5;d6;s7;;;d8s10;d9s16s18;s12d16;d11;d13s14;d15s21;d17;;s20s21s25;s22;s24;s24;d29;s17s27s30;s23s25s28;d25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s34;/rC:2.0591,8.6514,0;6.8182,-3.6925,0;5.947,-4.1951,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;6.8156,-2.692,0;5.0735,-3.6971,0;5.9491,-1.1879,0;.868,-.4978,0;5.0798,-.6838,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;4.2082,-2.1952,0;2.7251,4.0287,0;5.9501,-2.1879,0;5.0796,-2.6916,0;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;1.9032,9.1265,0;7.2515,-3.9421,0;5.9483,-4.6951,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;7.2488,-2.4423,0;4.6404,-3.947,0;6.3822,-.9381,0;.8677,-.9978,0;5.08,-.1838,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;3.7758,-2.4463,0;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 CHEMBL5187379;CHEMBL5199842

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187379.sdf

Formula	C₂₈H₂₂N₄O₂
MW	446.51
InChIKey	PPECRJNULWHUIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	61
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	3.97
logP	4.3273
PSA	71.25
MR	133.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.01866
PM7_Total_Energy_ev	-5068.94311
PM7_Electronic_Energy_ev	-48129.92789
PM7_Dipole_Debye	3.29192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	419.44
PM7_COSMO_Volue_cubic_ang	547.13
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.797664043736569
OPENEYE_Name	(3~{R})-1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-3-(2-naphthyl)indolin-2-one
SMILES	c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5ccc6ccccc6c5)O
Canonical_SMILES	O=C1N(Cc2nnn(c2)Cc2ccccc2)c2c([C@]1(O)c1ccc3c(c1)cccc3)cccc2
InChI	1/C28H22N4O2/c33-27-28(34,23-15-14-21-10-4-5-11-22(21)16-23)25-12-6-7-13-26(25)32(27)19-24-18-31(30-29-24)17-20-8-2-1-3-9-20/h1-16,18,34H,17,19H2
InChI_3D	1S/C28H22N4O2/c33-27-28(34,23-15-14-21-10-4-5-11-22(21)16-23)25-12-6-7-13-26(25)32(27)19-24-18-31(30-29-24)17-20-8-2-1-3-9-20/h1-16,18,34H,17,19H2/t28-/m1/s1
AuxInfo	1/0/N:1,5,6,2,3,4,7,13,14,8,9,11,15,10,12,16,27,17,28,22,18,19,20,24,21,23,25,26,29,30,31,32,33,34/E:(2,3)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;;s4;d10;s5;d6;s7;;;d8s10;d9s16s18;s12d16;d11;d13s14;d15s21;d17;;s20s21s25;s22;s24;s24;d29;s17s27s30;s23s25s28;d25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s34;/rC:2.0591,8.6514,0;6.8182,-3.6925,0;5.947,-4.1951,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;6.8156,-2.692,0;5.0735,-3.6971,0;5.9491,-1.1879,0;.868,-.4978,0;5.0798,-.6838,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;4.2082,-2.1952,0;2.7251,4.0287,0;5.9501,-2.1879,0;5.0796,-2.6916,0;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;1.9032,9.1265,0;7.2515,-3.9421,0;5.9483,-4.6951,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;7.2488,-2.4423,0;4.6404,-3.947,0;6.3822,-.9381,0;.8677,-.9978,0;5.08,-.1838,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;3.7758,-2.4463,0;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	CHEMBL5187379;CHEMBL5199842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187379.sdf