CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198887 (2541835)

Formula C₂₄H₂₃ClN₆O₃

MW 478.94

InChIKey ABQQQXHDXPKITK-MCGURSJENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 5.344

PSA 121.03

MR 132.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.27256

PM7_Total_Energy_ev -5527.90953

PM7_Electronic_Energy_ev -49298.23964

PM7_Dipole_Debye 2.13511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 461.92

PM7_COSMO_Volue_cubic_ang 548.19

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 3.0385879697739737

OPENEYE_Name methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-ethyl-1~{H}-indole-3-carboxylate

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)CC)C(=O)OC)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)OC)CC

InChI 1/C24H23ClN6O3/c1-4-17-20(23(33)34-3)14-10-9-13(11-19(14)29-17)28-24-27-12-16(25)21(31-24)30-18-8-6-5-7-15(18)22(32)26-2/h5-12,29H,4H2,1-3H3,(H,26,32)(H2,27,28,30,31)/f/h26,28,30H

InChI_3D 1S/C24H23ClN6O3/c1-4-17-20(23(33)34-3)14-10-9-13(11-19(14)29-17)28-24-27-12-16(25)21(31-24)30-18-8-6-5-7-15(18)22(32)26-2/h5-12,29H,4H2,1-3H3,(H,26,32)(H2,27,28,30,31)

AuxInfo 1/1/N:21,22,23,24,1,2,4,5,6,3,7,8,13,9,10,15,16,14,12,11,17,19,20,18,34,30,25,29,27,28,26,31,32,33/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s10;s11;;;;s16s21;s8d18;d17s18;s12s16;s14s17;s13s18;s19s22;d19;d20;s20s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;s30;/rC:.8629,8.2663,0;-.0046,7.7687,0;.868,-.4978,0;1.7304,7.7688,0;-.0045,6.7635,0;;.868,1.5138,0;-1.7379,4.0056,0;1.736,-.0012,0;1.7305,6.7636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.863,6.2559,0;-.8675,4.5082,0;3.2858,.5023,0;-.0029,4.0058,0;-.8705,2.5032,0;2.598,6.2663,0;3.0028,-1.2636,0;5.2858,.5024,0;4.33,6.2715,0;4.2899,-2.4226,0;4.2858,.5024,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;2.601,5.2663,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.8662,5.5082,0;.8629,8.7663,0;-.4373,8.0193,0;.8677,-.9978,0;2.163,8.0195,0;-.4383,6.5148,0;-.4327,-.2506,0;.868,2.0138,0;-2.1703,4.2568,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.5787,6.7052,0;4.0814,5.8377,0;4.7638,6.0228,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;1.2962,4.2559,0;-1.2998,1.252,0;3.461,7.2689,0;

Duplicates CHEMBL5198887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198887.sdf

Formula	C₂₄H₂₃ClN₆O₃
MW	478.94
InChIKey	ABQQQXHDXPKITK-MCGURSJENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	5.344
PSA	121.03
MR	132.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.27256
PM7_Total_Energy_ev	-5527.90953
PM7_Electronic_Energy_ev	-49298.23964
PM7_Dipole_Debye	2.13511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	461.92
PM7_COSMO_Volue_cubic_ang	548.19
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	3.0385879697739737
OPENEYE_Name	methyl 6-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-2-ethyl-1~{H}-indole-3-carboxylate
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c([nH]c4c3)CC)C(=O)OC)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]c(c2C(=O)OC)CC
InChI	1/C24H23ClN6O3/c1-4-17-20(23(33)34-3)14-10-9-13(11-19(14)29-17)28-24-27-12-16(25)21(31-24)30-18-8-6-5-7-15(18)22(32)26-2/h5-12,29H,4H2,1-3H3,(H,26,32)(H2,27,28,30,31)/f/h26,28,30H
InChI_3D	1S/C24H23ClN6O3/c1-4-17-20(23(33)34-3)14-10-9-13(11-19(14)29-17)28-24-27-12-16(25)21(31-24)30-18-8-6-5-7-15(18)22(32)26-2/h5-12,29H,4H2,1-3H3,(H,26,32)(H2,27,28,30,31)
AuxInfo	1/1/N:21,22,23,24,1,2,4,5,6,3,7,8,13,9,10,15,16,14,12,11,17,19,20,18,34,30,25,29,27,28,26,31,32,33/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s9;s7d9;s6d7;d5s10;d8;d11;s15;;s10;s11;;;;s16s21;s8d18;d17s18;s12s16;s14s17;s13s18;s19s22;d19;d20;s20s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;s30;/rC:.8629,8.2663,0;-.0046,7.7687,0;.868,-.4978,0;1.7304,7.7688,0;-.0045,6.7635,0;;.868,1.5138,0;-1.7379,4.0056,0;1.736,-.0012,0;1.7305,6.7636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.863,6.2559,0;-.8675,4.5082,0;3.2858,.5023,0;-.0029,4.0058,0;-.8705,2.5032,0;2.598,6.2663,0;3.0028,-1.2636,0;5.2858,.5024,0;4.33,6.2715,0;4.2899,-2.4226,0;4.2858,.5024,0;-1.7437,3.0006,0;0,3.0058,0;2.6938,1.3169,0;.8631,4.5059,0;-.8675,1.5032,0;3.4625,6.7689,0;2.601,5.2663,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.8662,5.5082,0;.8629,8.7663,0;-.4373,8.0193,0;.8677,-.9978,0;2.163,8.0195,0;-.4383,6.5148,0;-.4327,-.2506,0;.868,2.0138,0;-2.1703,4.2568,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.5787,6.7052,0;4.0814,5.8377,0;4.7638,6.0228,0;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;1.2962,4.2559,0;-1.2998,1.252,0;3.461,7.2689,0;
Duplicates	CHEMBL5198887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198887.sdf