CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188908_p0 (2530916)

Formula C₂₂H₂₁Cl₂N₅O₄S

MW 522.41

InChIKey DWTUDPUXXBGYRD-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.3

logP 2.3412

PSA 146.61

MR 138.101

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.92804

PM7_Total_Energy_ev -5808.27537

PM7_Electronic_Energy_ev -50966.55122

PM7_Dipole_Debye 6.18913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 469.09

PM7_COSMO_Volue_cubic_ang 562.68

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.3734356177377283

OPENEYE_Name (1~{R},2~{S})-1-[(2,4-dichlorophenyl)methyl]-4-(2,4-dioxo-1~{H}-pyrimidine-6-carbonyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide

SMILES c1cc(sc1)CNC(=O)C2CN(CCN2Cc3ccc(cc3Cl)Cl)C(=O)c4cc(=O)[nH]c(=O)[nH]4

Canonical_SMILES Clc1ccc(c(c1)Cl)CN1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)c1cc(=O)[nH]c(=O)[nH]1

InChI 1/C22H21Cl2N5O4S/c23-14-4-3-13(16(24)8-14)11-28-5-6-29(21(32)17-9-19(30)27-22(33)26-17)12-18(28)20(31)25-10-15-2-1-7-34-15/h1-4,7-9,18H,5-6,10-12H2,(H,25,31)(H2,26,27,30,33)/f/h25-27H

InChI_3D 1S/C22H21Cl2N5O4S/c23-14-4-3-13(16(24)8-14)11-28-5-6-29(21(32)17-9-19(30)27-22(33)26-17)12-18(28)20(31)25-10-15-2-1-7-34-15/h1-4,7-9,18H,5-6,10-12H2,(H,25,31)(H2,26,27,30,33)/t18-/m0/s1

AuxInfo 1/1/N:1,4,2,3,18,17,6,5,11,22,21,19,7,8,10,9,12,20,13,16,15,14,33,34,27,23,24,26,25,28,31,30,29,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;;d11;s11;;s12;;;s17;;s16s19;s7;s10;s12s14;s13s14;s15s17s19;s18s20s21;s16s22;d13;d14;d15;d16;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s11;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s24;s27;/rC:-4.0588,5.1177,0;-6.4923,-2.024,0;-7.3569,-2.5265,0;-4.0961,4.1168,0;-8.2332,-1.0289,0;-4.9985,5.4594,0;-6.4982,-1.0188,0;-8.2273,-2.0341,0;-7.3687,-.5162,0;-5.0589,3.8407,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;-5.1027,1.1953,0;-2.377,.3732,0;-3.246,-.1318,0;-3.2487,1.8731,0;-4.1177,1.368,0;-5.6336,-.5163,0;-5.4018,2.9014,0;.8674,1.5126,0;1.7348,0,0;-2.3826,1.3732,0;-4.1206,.3631,0;-5.7447,1.962,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;-5.4456,.256,0;-5.619,4.6747,0;-9.0897,-2.5404,0;-7.3745,.4838,0;-3.644,5.3968,0;-6.0582,-2.2721,0;-7.354,-3.0265,0;-3.7025,3.8086,0;-8.6684,-.7827,0;-5.135,5.9404,0;-.4327,-.2506,0;-1.885,.4624,0;-2.2042,-.096,0;-2.9227,-.5133,0;-3.5648,-.517,0;-3.5709,2.2555,0;-2.9277,2.2565,0;-4.2892,1.8377,0;-5.8849,-.084,0;-5.3824,-.9486,0;-4.9321,2.7299,0;-5.8715,3.0728,0;.8674,2.0126,0;2.1675,-.2506,0;-6.2372,1.8757,0;

Duplicates CHEMBL5188908_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p0.sdf

Formula	C₂₂H₂₁Cl₂N₅O₄S
MW	522.41
InChIKey	DWTUDPUXXBGYRD-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.3
logP	2.3412
PSA	146.61
MR	138.101
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.92804
PM7_Total_Energy_ev	-5808.27537
PM7_Electronic_Energy_ev	-50966.55122
PM7_Dipole_Debye	6.18913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	469.09
PM7_COSMO_Volue_cubic_ang	562.68
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.3734356177377283
OPENEYE_Name	(1~{R},2~{S})-1-[(2,4-dichlorophenyl)methyl]-4-(2,4-dioxo-1~{H}-pyrimidine-6-carbonyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1cc(sc1)CNC(=O)C2CN(CCN2Cc3ccc(cc3Cl)Cl)C(=O)c4cc(=O)[nH]c(=O)[nH]4
Canonical_SMILES	Clc1ccc(c(c1)Cl)CN1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
InChI	1/C22H21Cl2N5O4S/c23-14-4-3-13(16(24)8-14)11-28-5-6-29(21(32)17-9-19(30)27-22(33)26-17)12-18(28)20(31)25-10-15-2-1-7-34-15/h1-4,7-9,18H,5-6,10-12H2,(H,25,31)(H2,26,27,30,33)/f/h25-27H
InChI_3D	1S/C22H21Cl2N5O4S/c23-14-4-3-13(16(24)8-14)11-28-5-6-29(21(32)17-9-19(30)27-22(33)26-17)12-18(28)20(31)25-10-15-2-1-7-34-15/h1-4,7-9,18H,5-6,10-12H2,(H,25,31)(H2,26,27,30,33)/t18-/m0/s1
AuxInfo	1/1/N:1,4,2,3,18,17,6,5,11,22,21,19,7,8,10,9,12,20,13,16,15,14,33,34,27,23,24,26,25,28,31,30,29,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;;d11;s11;;s12;;;s17;;s16s19;s7;s10;s12s14;s13s14;s15s17s19;s18s20s21;s16s22;d13;d14;d15;d16;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s11;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s24;s27;/rC:-4.0588,5.1177,0;-6.4923,-2.024,0;-7.3569,-2.5265,0;-4.0961,4.1168,0;-8.2332,-1.0289,0;-4.9985,5.4594,0;-6.4982,-1.0188,0;-8.2273,-2.0341,0;-7.3687,-.5162,0;-5.0589,3.8407,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;-5.1027,1.1953,0;-2.377,.3732,0;-3.246,-.1318,0;-3.2487,1.8731,0;-4.1177,1.368,0;-5.6336,-.5163,0;-5.4018,2.9014,0;.8674,1.5126,0;1.7348,0,0;-2.3826,1.3732,0;-4.1206,.3631,0;-5.7447,1.962,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;-5.4456,.256,0;-5.619,4.6747,0;-9.0897,-2.5404,0;-7.3745,.4838,0;-3.644,5.3968,0;-6.0582,-2.2721,0;-7.354,-3.0265,0;-3.7025,3.8086,0;-8.6684,-.7827,0;-5.135,5.9404,0;-.4327,-.2506,0;-1.885,.4624,0;-2.2042,-.096,0;-2.9227,-.5133,0;-3.5648,-.517,0;-3.5709,2.2555,0;-2.9277,2.2565,0;-4.2892,1.8377,0;-5.8849,-.084,0;-5.3824,-.9486,0;-4.9321,2.7299,0;-5.8715,3.0728,0;.8674,2.0126,0;2.1675,-.2506,0;-6.2372,1.8757,0;
Duplicates	CHEMBL5188908_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p0.sdf