CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194717_p0 (2537350)

Formula C₂₅H₂₇ClN₆O₃

MW 494.98

InChIKey YRILTBPXABLZND-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 4.1453

PSA 99.69

MR 139.662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.3359

PM7_Total_Energy_ev -5704.46831

PM7_Electronic_Energy_ev -50896.3674

PM7_Dipole_Debye 3.50045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 494.71

PM7_COSMO_Volue_cubic_ang 572.72

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.420363341885824

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-pyrazin-2-yl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2cnccn2)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnccn1)CCN1CCOCC1

InChI 1/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)/f/h29-30H

InChI_3D 1S/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)

AuxInfo 1/1/N:23,1,5,6,3,4,2,8,9,24,25,19,20,21,22,7,10,12,11,15,13,14,16,17,18,35,26,27,29,30,28,31,32,33,34/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s1d7;s7;s3d4;s2d12;s5d6;s10;s11;;;;s19;s20;s12;;s24;s8d10;s9d16;s19s20s24;s13s18;s16s17;s14s18s25;d17;d18;s21s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:4.3358,2.4951,0;5.2077,2.9951,0;9.3255,3.3633,0;10.1973,4.8634,0;10.1945,2.8582,0;11.0664,4.3583,0;3.4726,4.0001,0;;0,1.0051,0;1.7348,0,0;3.4726,3.0001,0;4.3446,4.5002,0;9.3313,4.3634,0;5.2166,4.0003,0;11.0694,3.3531,0;1.7348,1.0051,0;2.6052,2.5026,0;7.5992,4.3684,0;5.8773,8.3709,0;7.6122,8.3658,0;5.8802,9.3761,0;7.6152,9.371,0;4.3445,5.5002,0;6.7404,6.8709,0;6.7375,5.8709,0;.8674,-.4976,0;.8674,1.5126,0;6.7433,7.8709,0;8.4667,4.8659,0;2.6023,1.5026,0;6.7346,4.8709,0;1.7406,3.0051,0;7.5963,3.3684,0;6.7491,9.8812,0;11.934,2.8506,0;4.3336,1.9951,0;5.6393,2.7426,0;8.8914,3.1152,0;10.198,5.3634,0;10.1916,2.3582,0;11.4994,4.6083,0;3.04,4.2507,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.7058,7.9012,0;5.385,8.4586,0;8.105,8.4508,0;7.781,7.8952,0;5.3877,9.2897,0;5.7087,9.8457,0;7.7894,9.8397,0;8.1071,9.2818,0;4.8445,5.5002,0;3.8445,5.5002,0;4.3445,6.0002,0;6.2404,6.8723,0;7.2404,6.8694,0;7.2375,5.8694,0;6.2375,5.8723,0;8.4681,5.3659,0;3.0346,1.2513,0;

Duplicates CHEMBL5194717_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p0.sdf

Formula	C₂₅H₂₇ClN₆O₃
MW	494.98
InChIKey	YRILTBPXABLZND-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	4.1453
PSA	99.69
MR	139.662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.3359
PM7_Total_Energy_ev	-5704.46831
PM7_Electronic_Energy_ev	-50896.3674
PM7_Dipole_Debye	3.50045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	494.71
PM7_COSMO_Volue_cubic_ang	572.72
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.420363341885824
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-pyrazin-2-yl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cnccn2)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1cnccn1)CCN1CCOCC1
InChI	1/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)/f/h29-30H
InChI_3D	1S/C25H27ClN6O3/c1-18-16-19(24(33)30-23-17-27-8-9-28-23)2-7-22(18)32(11-10-31-12-14-35-15-13-31)25(34)29-21-5-3-20(26)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,29,34)(H,28,30,33)
AuxInfo	1/1/N:23,1,5,6,3,4,2,8,9,24,25,19,20,21,22,7,10,12,11,15,13,14,16,17,18,35,26,27,29,30,28,31,32,33,34/E:(3,4)(5,6)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s1d7;s7;s3d4;s2d12;s5d6;s10;s11;;;;s19;s20;s12;;s24;s8d10;s9d16;s19s20s24;s13s18;s16s17;s14s18s25;d17;d18;s21s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:4.3358,2.4951,0;5.2077,2.9951,0;9.3255,3.3633,0;10.1973,4.8634,0;10.1945,2.8582,0;11.0664,4.3583,0;3.4726,4.0001,0;;0,1.0051,0;1.7348,0,0;3.4726,3.0001,0;4.3446,4.5002,0;9.3313,4.3634,0;5.2166,4.0003,0;11.0694,3.3531,0;1.7348,1.0051,0;2.6052,2.5026,0;7.5992,4.3684,0;5.8773,8.3709,0;7.6122,8.3658,0;5.8802,9.3761,0;7.6152,9.371,0;4.3445,5.5002,0;6.7404,6.8709,0;6.7375,5.8709,0;.8674,-.4976,0;.8674,1.5126,0;6.7433,7.8709,0;8.4667,4.8659,0;2.6023,1.5026,0;6.7346,4.8709,0;1.7406,3.0051,0;7.5963,3.3684,0;6.7491,9.8812,0;11.934,2.8506,0;4.3336,1.9951,0;5.6393,2.7426,0;8.8914,3.1152,0;10.198,5.3634,0;10.1916,2.3582,0;11.4994,4.6083,0;3.04,4.2507,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.7058,7.9012,0;5.385,8.4586,0;8.105,8.4508,0;7.781,7.8952,0;5.3877,9.2897,0;5.7087,9.8457,0;7.7894,9.8397,0;8.1071,9.2818,0;4.8445,5.5002,0;3.8445,5.5002,0;4.3445,6.0002,0;6.2404,6.8723,0;7.2404,6.8694,0;7.2375,5.8694,0;6.2375,5.8723,0;8.4681,5.3659,0;3.0346,1.2513,0;
Duplicates	CHEMBL5194717_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194717_p0.sdf