CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199167 (2542116)

Formula C₂₄H₂₀N₄O₃

MW 412.45

InChIKey DCDRMMWUEHYLLR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.8797

PSA 91.48

MR 118.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.95238

PM7_Total_Energy_ev -4846.31287

PM7_Electronic_Energy_ev -43293.48676

PM7_Dipole_Debye 3.63402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 492.14

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.6143775023832223

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

SMILES c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5cccc(c5)O)O

Canonical_SMILES Oc1cccc(c1)[C@]1(O)c2ccccc2N(C1=O)Cc1nnn(c1)Cc1ccccc1

InChI 1/C24H20N4O3/c29-20-10-6-9-18(13-20)24(31)21-11-4-5-12-22(21)28(23(24)30)16-19-15-27(26-25-19)14-17-7-2-1-3-8-17/h1-13,15,29,31H,14,16H2

InChI_3D 1S/C24H20N4O3/c29-20-10-6-9-18(13-20)24(31)21-11-4-5-12-22(21)28(23(24)30)16-19-15-27(26-25-19)14-17-7-2-1-3-8-17/h1-13,15,29,31H,14,16H2/t24-/m0/s1

AuxInfo 1/0/N:1,3,4,2,5,6,9,10,8,12,7,11,13,23,14,24,17,15,20,19,16,18,21,22,25,26,27,28,30,29,31/E:(2,3)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s5;s6;;;s8d13;d7;d9s10;d11s16;d12s13;d14;;s15s16s21;s17;s20;s20;d25;s14s23s26;s18s21s24;d21;s19;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s30;s31;/rC:2.0591,8.6514,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;5.9443,-1.1851,0;.868,-.4978,0;5.0761,-.6888,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;5.9457,-2.1903,0;4.2107,-2.1928,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;2.6858,6.7412,0;1.736,1.0058,0;5.079,-2.6992,0;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;5.0804,-3.6992,0;1.9819,-1.9112,0;1.9032,9.1265,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;6.3766,-.9339,0;.8677,-.9978,0;5.0754,-.1888,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;6.3798,-2.4384,0;3.7773,-2.4421,0;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;5.5137,-3.9486,0;1.4846,-1.9634,0;

Duplicates CHEMBL5199167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199167.sdf

Formula	C₂₄H₂₀N₄O₃
MW	412.45
InChIKey	DCDRMMWUEHYLLR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.8797
PSA	91.48
MR	118.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.95238
PM7_Total_Energy_ev	-4846.31287
PM7_Electronic_Energy_ev	-43293.48676
PM7_Dipole_Debye	3.63402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	492.14
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.6143775023832223
OPENEYE_Name	(3~{S})-1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-3-(3-hydroxyphenyl)indolin-2-one
SMILES	c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5cccc(c5)O)O
Canonical_SMILES	Oc1cccc(c1)[C@]1(O)c2ccccc2N(C1=O)Cc1nnn(c1)Cc1ccccc1
InChI	1/C24H20N4O3/c29-20-10-6-9-18(13-20)24(31)21-11-4-5-12-22(21)28(23(24)30)16-19-15-27(26-25-19)14-17-7-2-1-3-8-17/h1-13,15,29,31H,14,16H2
InChI_3D	1S/C24H20N4O3/c29-20-10-6-9-18(13-20)24(31)21-11-4-5-12-22(21)28(23(24)30)16-19-15-27(26-25-19)14-17-7-2-1-3-8-17/h1-13,15,29,31H,14,16H2/t24-/m0/s1
AuxInfo	1/0/N:1,3,4,2,5,6,9,10,8,12,7,11,13,23,14,24,17,15,20,19,16,18,21,22,25,26,27,28,30,29,31/E:(2,3)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s5;s6;;;s8d13;d7;d9s10;d11s16;d12s13;d14;;s15s16s21;s17;s20;s20;d25;s14s23s26;s18s21s24;d21;s19;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s30;s31;/rC:2.0591,8.6514,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;5.9443,-1.1851,0;.868,-.4978,0;5.0761,-.6888,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;5.9457,-2.1903,0;4.2107,-2.1928,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;2.6858,6.7412,0;1.736,1.0058,0;5.079,-2.6992,0;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;5.0804,-3.6992,0;1.9819,-1.9112,0;1.9032,9.1265,0;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;6.3766,-.9339,0;.8677,-.9978,0;5.0754,-.1888,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;6.3798,-2.4384,0;3.7773,-2.4421,0;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;5.5137,-3.9486,0;1.4846,-1.9634,0;
Duplicates	CHEMBL5199167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199167.sdf