CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196437 (2539230)

Formula C₂₉H₂₆Cl₂N₄O₃

MW 549.46

InChIKey XAZWTSMXIBPVIQ-SWQYCRJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

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 5.87

logP 7.432

PSA 85.37

MR 153.758

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.19747

PM7_Total_Energy_ev -6075.90005

PM7_Electronic_Energy_ev -58593.59608

PM7_Dipole_Debye 11.06247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 503.72

PM7_COSMO_Volue_cubic_ang 625.2

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 3.202693131036471

OPENEYE_Name ~{N}-[2-[[7-(2,6-dichloro-3,5-dimethoxy-phenyl)-5,6-dihydro-4~{H}-perimidin-2-yl]amino]-3-methyl-phenyl]prop-2-enamide

SMILES c1cc(c(c(c1)NC(=O)C=C)Nc2nc3ccc(c4c3c(n2)CCC4)c5c(c(cc(c5Cl)OC)OC)Cl)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1nc2CCCc3c2c(n1)ccc3c1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C29H26Cl2N4O3/c1-5-23(36)32-20-11-6-8-15(2)28(20)35-29-33-18-10-7-9-16-17(12-13-19(34-29)24(16)18)25-26(30)21(37-3)14-22(38-4)27(25)31/h5-6,8,11-14H,1,7,9-10H2,2-4H3,(H,32,36)(H,33,34,35)/f/h32,35H

InChI_3D 1S/C29H26Cl2N4O3/c1-5-23(36)32-20-11-6-8-15(2)28(20)35-29-33-18-10-7-9-16-17(12-13-19(34-29)24(16)18)25-26(30)21(37-3)14-22(38-4)27(25)31/h5-6,8,11-14H,1,7,9-10H2,2-4H3,(H,32,36)(H,33,34,35)

AuxInfo 1/1/N:21,27,28,29,22,1,26,3,24,25,5,2,4,6,11,10,8,19,12,13,15,16,23,7,9,17,18,14,20,37,38,33,31,30,32,34,35,36/E:(3,4)(21,22)(26,27)(30,31)(37,38)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s8;s7d8;s3;s4d7;d5;d11s13;d6;s6;d9s15;s9d16;s7;;;d21;s22;s10;s19;s24s25;s11;;;s12d20;d19s20;s14s20;s13s23;d23;s15s28;s16s29;s17;s18;s1;s2;s3;s4;s5;s6;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;/rC:4.3224,-4.2726,0;;3.4577,-3.7702,0;.8707,-.4993,0;5.1927,-3.78,0;-3.262,2.8691,0;1.7393,1.0052,0;0,1.0089,0;-1.5181,1.8794,0;.8707,1.5185,0;3.4634,-2.765,0;1.7371,0,0;5.1984,-2.7749,0;4.3338,-2.2623,0;-3.2532,1.8691,0;-2.3945,3.3768,0;-2.3857,1.3717,0;-1.5181,2.8846,0;2.6132,1.498,0;3.4805,-.0074,0;8.6624,-2.8047,0;7.8007,-2.2972,0;6.9304,-2.7898,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;2.5988,-2.2627,0;-4.1104,.364,0;-3.2738,4.8691,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3437,-.5123,0;6.0687,-2.2823,0;6.9218,-3.7897,0;-4.1163,1.364,0;-2.4034,4.3768,0;-2.3812,.3717,0;-.6551,3.3897,0;4.3196,-4.7726,0;-.4326,-.2506,0;3.0237,-4.0184,0;.8712,-.9993,0;5.6239,-4.0331,0;-3.6969,3.1159,0;8.6581,-3.3047,0;9.0975,-2.5584,0;7.805,-1.7973,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;1.4406,3.406,0;2.0831,3.3988,0;2.3476,-2.695,0;2.8499,-1.8304,0;2.1664,-2.0115,0;-3.6104,.3669,0;-4.6104,.361,0;-4.1074,-.136,0;-3.5199,4.4339,0;-3.0276,5.3043,0;-3.709,5.1152,0;4.7781,-.2647,0;6.073,-1.7824,0;

Duplicates CHEMBL5196437

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196437.sdf

Formula	C₂₉H₂₆Cl₂N₄O₃
MW	549.46
InChIKey	XAZWTSMXIBPVIQ-SWQYCRJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
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	5.87
logP	7.432
PSA	85.37
MR	153.758
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.19747
PM7_Total_Energy_ev	-6075.90005
PM7_Electronic_Energy_ev	-58593.59608
PM7_Dipole_Debye	11.06247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	503.72
PM7_COSMO_Volue_cubic_ang	625.2
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	3.202693131036471
OPENEYE_Name	~{N}-[2-[[7-(2,6-dichloro-3,5-dimethoxy-phenyl)-5,6-dihydro-4~{H}-perimidin-2-yl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	c1cc(c(c(c1)NC(=O)C=C)Nc2nc3ccc(c4c3c(n2)CCC4)c5c(c(cc(c5Cl)OC)OC)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1nc2CCCc3c2c(n1)ccc3c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C29H26Cl2N4O3/c1-5-23(36)32-20-11-6-8-15(2)28(20)35-29-33-18-10-7-9-16-17(12-13-19(34-29)24(16)18)25-26(30)21(37-3)14-22(38-4)27(25)31/h5-6,8,11-14H,1,7,9-10H2,2-4H3,(H,32,36)(H,33,34,35)/f/h32,35H
InChI_3D	1S/C29H26Cl2N4O3/c1-5-23(36)32-20-11-6-8-15(2)28(20)35-29-33-18-10-7-9-16-17(12-13-19(34-29)24(16)18)25-26(30)21(37-3)14-22(38-4)27(25)31/h5-6,8,11-14H,1,7,9-10H2,2-4H3,(H,32,36)(H,33,34,35)
AuxInfo	1/1/N:21,27,28,29,22,1,26,3,24,25,5,2,4,6,11,10,8,19,12,13,15,16,23,7,9,17,18,14,20,37,38,33,31,30,32,34,35,36/E:(3,4)(21,22)(26,27)(30,31)(37,38)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s8;s7d8;s3;s4d7;d5;d11s13;d6;s6;d9s15;s9d16;s7;;;d21;s22;s10;s19;s24s25;s11;;;s12d20;d19s20;s14s20;s13s23;d23;s15s28;s16s29;s17;s18;s1;s2;s3;s4;s5;s6;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;/rC:4.3224,-4.2726,0;;3.4577,-3.7702,0;.8707,-.4993,0;5.1927,-3.78,0;-3.262,2.8691,0;1.7393,1.0052,0;0,1.0089,0;-1.5181,1.8794,0;.8707,1.5185,0;3.4634,-2.765,0;1.7371,0,0;5.1984,-2.7749,0;4.3338,-2.2623,0;-3.2532,1.8691,0;-2.3945,3.3768,0;-2.3857,1.3717,0;-1.5181,2.8846,0;2.6132,1.498,0;3.4805,-.0074,0;8.6624,-2.8047,0;7.8007,-2.2972,0;6.9304,-2.7898,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;2.5988,-2.2627,0;-4.1104,.364,0;-3.2738,4.8691,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3437,-.5123,0;6.0687,-2.2823,0;6.9218,-3.7897,0;-4.1163,1.364,0;-2.4034,4.3768,0;-2.3812,.3717,0;-.6551,3.3897,0;4.3196,-4.7726,0;-.4326,-.2506,0;3.0237,-4.0184,0;.8712,-.9993,0;5.6239,-4.0331,0;-3.6969,3.1159,0;8.6581,-3.3047,0;9.0975,-2.5584,0;7.805,-1.7973,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;1.4406,3.406,0;2.0831,3.3988,0;2.3476,-2.695,0;2.8499,-1.8304,0;2.1664,-2.0115,0;-3.6104,.3669,0;-4.6104,.361,0;-4.1074,-.136,0;-3.5199,4.4339,0;-3.0276,5.3043,0;-3.709,5.1152,0;4.7781,-.2647,0;6.073,-1.7824,0;
Duplicates	CHEMBL5196437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196437.sdf