CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196486 (2539278)

Formula C₂₅H₂₂N₄O₂

MW 410.47

InChIKey DCMMUHRFPGOMQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

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 3.21

logP 3.4825

PSA 71.25

MR 120.95

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.54759

PM7_Total_Energy_ev -4700.93904

PM7_Electronic_Energy_ev -42970.78555

PM7_Dipole_Debye 3.96333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 392.19

PM7_COSMO_Volue_cubic_ang 511.32

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.5280929044074205

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

SMILES c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5ccc(cc5)C)O

Canonical_SMILES Cc1ccc(cc1)[C@]1(O)C(=O)N(c2c1cccc2)Cc1nnn(c1)Cc1ccccc1

InChI 1/C25H22N4O2/c1-18-11-13-20(14-12-18)25(31)22-9-5-6-10-23(22)29(24(25)30)17-21-16-28(27-26-21)15-19-7-3-2-4-8-19/h2-14,16,31H,15,17H2,1H3

InChI_3D 1S/C25H22N4O2/c1-18-11-13-20(14-12-18)25(31)22-9-5-6-10-23(22)29(24(25)30)17-21-16-28(27-26-21)15-19-7-3-2-4-8-19/h2-14,16,31H,15,17H2,1H3/t25-/m1/s1

AuxInfo 1/0/N:23,1,3,4,2,5,9,10,6,13,11,12,7,8,24,14,25,17,18,15,20,16,19,21,22,26,27,28,29,30,31/E:(3,4)(7,8)(11,12)(13,14)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;;s7d8;d6;s11d12;d9s10;d13s16;d14;;s15s16s21;s17;s18;s20;s20;d26;s14s24s27;s19s21s25;d21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s31;/rC:2.0591,8.6514,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;.868,-.4978,0;4.2064,-2.1876,0;5.0739,-.6851,0;3.3518,7.494,0;1.7033,6.9532,0;5.0769,-2.6902,0;5.9444,-1.1877,0;.868,1.5138,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;5.9503,-2.1928,0;2.6858,6.7412,0;1.736,1.0058,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;6.8163,-2.6928,0;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;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;.8677,-.9978,0;3.773,-2.4369,0;5.0732,-.1851,0;3.8415,7.3929,0;1.3687,6.5817,0;5.0754,-3.1902,0;6.3767,-.9364,0;.868,2.0138,0;2.2251,4.0279,0;6.5663,-3.1259,0;7.0664,-2.2598,0;7.2493,-2.9429,0;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 CHEMBL5196486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196486.sdf

Formula	C₂₅H₂₂N₄O₂
MW	410.47
InChIKey	DCMMUHRFPGOMQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
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	3.21
logP	3.4825
PSA	71.25
MR	120.95
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.54759
PM7_Total_Energy_ev	-4700.93904
PM7_Electronic_Energy_ev	-42970.78555
PM7_Dipole_Debye	3.96333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	392.19
PM7_COSMO_Volue_cubic_ang	511.32
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.5280929044074205
OPENEYE_Name	(3~{R})-1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-3-(p-tolyl)indolin-2-one
SMILES	c1ccc(cc1)Cn2cc(nn2)CN3c4ccccc4C(C3=O)(c5ccc(cc5)C)O
Canonical_SMILES	Cc1ccc(cc1)[C@]1(O)C(=O)N(c2c1cccc2)Cc1nnn(c1)Cc1ccccc1
InChI	1/C25H22N4O2/c1-18-11-13-20(14-12-18)25(31)22-9-5-6-10-23(22)29(24(25)30)17-21-16-28(27-26-21)15-19-7-3-2-4-8-19/h2-14,16,31H,15,17H2,1H3
InChI_3D	1S/C25H22N4O2/c1-18-11-13-20(14-12-18)25(31)22-9-5-6-10-23(22)29(24(25)30)17-21-16-28(27-26-21)15-19-7-3-2-4-8-19/h2-14,16,31H,15,17H2,1H3/t25-/m1/s1
AuxInfo	1/0/N:23,1,3,4,2,5,9,10,6,13,11,12,7,8,24,14,25,17,18,15,20,16,19,21,22,26,27,28,29,30,31/E:(3,4)(7,8)(11,12)(13,14)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;;s7d8;d6;s11d12;d9s10;d13s16;d14;;s15s16s21;s17;s18;s20;s20;d26;s14s24s27;s19s21s25;d21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s31;/rC:2.0591,8.6514,0;;3.0385,8.4492,0;1.3899,7.9083,0;0,1.0058,0;.868,-.4978,0;4.2064,-2.1876,0;5.0739,-.6851,0;3.3518,7.494,0;1.7033,6.9532,0;5.0769,-2.6902,0;5.9444,-1.1877,0;.868,1.5138,0;2.7251,4.0287,0;4.2093,-1.1876,0;1.736,-.0012,0;5.9503,-2.1928,0;2.6858,6.7412,0;1.736,1.0058,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;6.8163,-2.6928,0;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;-.4327,-.2506,0;3.3714,8.8222,0;.9007,8.0116,0;-.4337,1.2545,0;.8677,-.9978,0;3.773,-2.4369,0;5.0732,-.1851,0;3.8415,7.3929,0;1.3687,6.5817,0;5.0754,-3.1902,0;6.3767,-.9364,0;.868,2.0138,0;2.2251,4.0279,0;6.5663,-3.1259,0;7.0664,-2.2598,0;7.2493,-2.9429,0;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	CHEMBL5196486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196486.sdf