CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198859 (2541805)

Formula C₂₅H₁₉Cl₃N₄O₃

MW 529.81

InChIKey KIBMUWUZKRLPOM-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.81

logP 7.2883

PSA 85.37

MR 141.177

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.59225

PM7_Total_Energy_ev -5756.07368

PM7_Electronic_Energy_ev -50064.47099

PM7_Dipole_Debye 7.30286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -1.636

PM7_COSMO_Area_square_ang 481.39

PM7_COSMO_Volue_cubic_ang 570.58

PM7_Electron_Affinity_ev 1.636

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 3.7446387031113697

OPENEYE_Name ~{N}-[3-chloro-2-[[6-(2,6-dichloro-3,5-dimethoxy-phenyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(c(c(c1)Cl)Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(n1)ccc(c2)c1c(Cl)c(OC)cc(c1Cl)OC)Cl

InChI 1/C25H19Cl3N4O3/c1-4-20(33)30-17-7-5-6-15(26)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(27)18(34-2)11-19(35-3)23(21)28/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)/f/h30,32H

InChI_3D 1S/C25H19Cl3N4O3/c1-4-20(33)30-17-7-5-6-15(26)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(27)18(34-2)11-19(35-3)23(21)28/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)

AuxInfo 1/1/N:21,24,25,22,1,5,4,2,3,6,7,8,10,9,17,12,13,15,16,23,11,18,19,14,20,33,34,35,26,29,27,28,30,31,32/E:(2,3)(18,19)(22,23)(27,28)(34,35)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6d8;s2d6;s10;s3s9;s4;d13;d7;s7;d5s14;d11s15;s11d16;;;d21;s22;;;s8d20;d12s20;s14s20;s13s23;d23;s15s24;s16s25;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s24;s24;s24;s25;s25;s25;s28;s29;/rC:6.9468,.0142,0;0,1.0056,0;.8679,1.5135,0;6.9407,1.0142,0;6.0779,-.4913,0;.8679,-.4977,0;-2.6048,-1.4986,0;2.6038,-.4989,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;6.0744,1.5139,0;5.2056,1.0084,0;-2.6004,-.4986,0;-1.735,-2.0025,0;5.2029,.0033,0;-1.7351,.0026,0;-.8609,-1.5064,0;3.4735,1.0079,0;7.801,4.517,0;6.9359,4.0154,0;6.9377,3.0154,0;-3.4642,1.0027,0;-.8757,-3.5064,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;6.0726,2.5139,0;7.8047,2.517,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.3385,-.4995,0;-1.735,1.0026,0;.0044,-2.0077,0;7.381,-.2338,0;-.4337,1.2543,0;.8679,2.0135,0;7.3729,1.2656,0;6.0811,-.9913,0;.8677,-.9977,0;-3.0386,-1.7474,0;2.6038,-.9989,0;7.8001,5.017,0;8.2345,4.2678,0;6.5025,4.2647,0;-2.9642,1.0019,0;-3.9642,1.0034,0;-3.4635,1.5027,0;-.6237,-3.0745,0;-.4438,-3.7583,0;-1.1276,-3.9383,0;4.3392,2.0082,0;5.6392,2.7631,0;

Duplicates CHEMBL5198859

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198859.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198859.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198859.sdf

Formula	C₂₅H₁₉Cl₃N₄O₃
MW	529.81
InChIKey	KIBMUWUZKRLPOM-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.81
logP	7.2883
PSA	85.37
MR	141.177
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.59225
PM7_Total_Energy_ev	-5756.07368
PM7_Electronic_Energy_ev	-50064.47099
PM7_Dipole_Debye	7.30286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-1.636
PM7_COSMO_Area_square_ang	481.39
PM7_COSMO_Volue_cubic_ang	570.58
PM7_Electron_Affinity_ev	1.636
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	3.7446387031113697
OPENEYE_Name	~{N}-[3-chloro-2-[[6-(2,6-dichloro-3,5-dimethoxy-phenyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(c(c(c1)Cl)Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(n1)ccc(c2)c1c(Cl)c(OC)cc(c1Cl)OC)Cl
InChI	1/C25H19Cl3N4O3/c1-4-20(33)30-17-7-5-6-15(26)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(27)18(34-2)11-19(35-3)23(21)28/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)/f/h30,32H
InChI_3D	1S/C25H19Cl3N4O3/c1-4-20(33)30-17-7-5-6-15(26)24(17)32-25-29-12-14-10-13(8-9-16(14)31-25)21-22(27)18(34-2)11-19(35-3)23(21)28/h4-12H,1H2,2-3H3,(H,30,33)(H,29,31,32)
AuxInfo	1/1/N:21,24,25,22,1,5,4,2,3,6,7,8,10,9,17,12,13,15,16,23,11,18,19,14,20,33,34,35,26,29,27,28,30,31,32/E:(2,3)(18,19)(22,23)(27,28)(34,35)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6d8;s2d6;s10;s3s9;s4;d13;d7;s7;d5s14;d11s15;s11d16;;;d21;s22;;;s8d20;d12s20;s14s20;s13s23;d23;s15s24;s16s25;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s24;s24;s24;s25;s25;s25;s28;s29;/rC:6.9468,.0142,0;0,1.0056,0;.8679,1.5135,0;6.9407,1.0142,0;6.0779,-.4913,0;.8679,-.4977,0;-2.6048,-1.4986,0;2.6038,-.4989,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;6.0744,1.5139,0;5.2056,1.0084,0;-2.6004,-.4986,0;-1.735,-2.0025,0;5.2029,.0033,0;-1.7351,.0026,0;-.8609,-1.5064,0;3.4735,1.0079,0;7.801,4.517,0;6.9359,4.0154,0;6.9377,3.0154,0;-3.4642,1.0027,0;-.8757,-3.5064,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;6.0726,2.5139,0;7.8047,2.517,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.3385,-.4995,0;-1.735,1.0026,0;.0044,-2.0077,0;7.381,-.2338,0;-.4337,1.2543,0;.8679,2.0135,0;7.3729,1.2656,0;6.0811,-.9913,0;.8677,-.9977,0;-3.0386,-1.7474,0;2.6038,-.9989,0;7.8001,5.017,0;8.2345,4.2678,0;6.5025,4.2647,0;-2.9642,1.0019,0;-3.9642,1.0034,0;-3.4635,1.5027,0;-.6237,-3.0745,0;-.4438,-3.7583,0;-1.1276,-3.9383,0;4.3392,2.0082,0;5.6392,2.7631,0;
Duplicates	CHEMBL5198859
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198859.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198859.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198859.sdf