CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197834 (2540734)

Formula C₂₄H₁₉BrN₄O₂

MW 475.34

InChIKey INHAVJWMZQCZMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

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 3.71

logP 3.9366

PSA 71.25

MR 123.684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.27325

PM7_Total_Energy_ev -4759.72018

PM7_Electronic_Energy_ev -42726.76687

PM7_Dipole_Debye 3.92312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 400.59

PM7_COSMO_Volue_cubic_ang 516.64

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.7508

OPENEYE_Name (3~{R})-1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-3-phenyl-indolin-2-one

SMILES c1ccc(cc1)C2(c3cc(ccc3N(C2=O)Cc4cn(nn4)Cc5ccccc5)Br)O

Canonical_SMILES Brc1ccc2c(c1)[C@](O)(c1ccccc1)C(=O)N2Cc1nnn(c1)Cc1ccccc1

InChI 1/C24H19BrN4O2/c25-19-11-12-22-21(13-19)24(31,18-9-5-2-6-10-18)23(30)29(22)16-20-15-28(27-26-20)14-17-7-3-1-4-8-17/h1-13,15,31H,14,16H2

InChI_3D 1S/C24H19BrN4O2/c25-19-11-12-22-21(13-19)24(31,18-9-5-2-6-10-18)23(30)29(22)16-20-15-28(27-26-20)14-17-7-3-1-4-8-17/h1-13,15,31H,14,16H2/t24-/m1/s1

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,12,11,13,23,14,24,17,15,19,20,16,18,21,22,31,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;s13;d9s10;s11d16;s12d13;d14;;s15s16s21;s17;s20;s20;d25;s14s23s26;s18s21s24;d21;s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;4.2152,-2.1927,0;5.0828,-.6902,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;6.3833,-2.4428,0;1.9032,9.1265,0;5.0864,-3.1953,0;6.3867,-.9434,0;3.3714,8.8222,0;.9007,8.0116,0;3.7829,-2.4439,0;5.0843,-.1902,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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 CHEMBL5197834;CHEMBL5201297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197834.sdf

Formula	C₂₄H₁₉BrN₄O₂
MW	475.34
InChIKey	INHAVJWMZQCZMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
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	3.71
logP	3.9366
PSA	71.25
MR	123.684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.27325
PM7_Total_Energy_ev	-4759.72018
PM7_Electronic_Energy_ev	-42726.76687
PM7_Dipole_Debye	3.92312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	400.59
PM7_COSMO_Volue_cubic_ang	516.64
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.7508
OPENEYE_Name	(3~{R})-1-[(1-benzyltriazol-4-yl)methyl]-5-bromo-3-hydroxy-3-phenyl-indolin-2-one
SMILES	c1ccc(cc1)C2(c3cc(ccc3N(C2=O)Cc4cn(nn4)Cc5ccccc5)Br)O
Canonical_SMILES	Brc1ccc2c(c1)[C@](O)(c1ccccc1)C(=O)N2Cc1nnn(c1)Cc1ccccc1
InChI	1/C24H19BrN4O2/c25-19-11-12-22-21(13-19)24(31,18-9-5-2-6-10-18)23(30)29(22)16-20-15-28(27-26-20)14-17-7-3-1-4-8-17/h1-13,15,31H,14,16H2
InChI_3D	1S/C24H19BrN4O2/c25-19-11-12-22-21(13-19)24(31,18-9-5-2-6-10-18)23(30)29(22)16-20-15-28(27-26-20)14-17-7-3-1-4-8-17/h1-13,15,31H,14,16H2/t24-/m1/s1
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,12,11,13,23,14,24,17,15,19,20,16,18,21,22,31,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d7s8;s13;d9s10;s11d16;s12d13;d14;;s15s16s21;s17;s20;s20;d25;s14s23s26;s18s21s24;d21;s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;4.2152,-2.1927,0;5.0828,-.6902,0;3.3518,7.494,0;1.7033,6.9532,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;6.3833,-2.4428,0;1.9032,9.1265,0;5.0864,-3.1953,0;6.3867,-.9434,0;3.3714,8.8222,0;.9007,8.0116,0;3.7829,-2.4439,0;5.0843,-.1902,0;3.8415,7.3929,0;1.3687,6.5817,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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	CHEMBL5197834;CHEMBL5201297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197834.sdf