CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188908_p7 (2530917)

Formula C₂₂H₂₂Cl₂N₅O₄S

MW 523.41

InChIKey DWTUDPUXXBGYRD-JNJFHWOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 1.3

logP 2.5554

PSA 147.81

MR 139.063

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.92734

PM7_Total_Energy_ev -5815.32286

PM7_Electronic_Energy_ev -51994.72483

PM7_Dipole_Debye 4.8574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -4.512

PM7_COSMO_Area_square_ang 468.42

PM7_COSMO_Volue_cubic_ang 567.43

PM7_Electron_Affinity_ev 4.512

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -8.117

PM7_Electronigativity_ev 8.117

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 9.138098335644937

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

SMILES c1cc(sc1)CNC(=O)C2CN(CC[NH+]2Cc3ccc(cc3Cl)Cl)C(=O)c4cc(=O)[nH]c(=O)[nH]4

Canonical_SMILES Clc1ccc(c(c1)Cl)C[N@@H+]1CCN(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)/p+1/fC22H22Cl2N5O4S/h25-28H/q+1

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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClClHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-10.0593,1.7147,0;-6.0383,-2.402,0;-6.3759,-3.3433,0;-9.1739,2.1828,0;-4.7443,-3.9336,0;-9.8854,.73,0;-5.0487,-2.2256,0;-5.7339,-4.11,0;-4.3967,-2.9905,0;-8.4534,1.4871,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;-5.8414,1.0658,0;-2.377,.3732,0;-3.246,-.1318,0;-3.2487,1.8731,0;-4.1177,1.368,0;-4.7112,-1.2842,0;-7.4684,1.6598,0;.8674,1.5126,0;1.7348,0,0;-2.3826,1.3732,0;-4.1206,.3631,0;-6.4835,1.8325,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;-6.1843,.1265,0;-8.8956,.585,0;-6.0755,-5.0499,0;-3.4122,-2.815,0;-10.5085,1.9344,0;-6.361,-2.02,0;-6.8681,-3.431,0;-9.1038,2.6779,0;-4.4233,-4.317,0;-10.2337,.3713,0;-.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;-5.1819,-1.1155,0;-4.2406,-1.453,0;-7.3821,1.1673,0;-7.5548,2.1523,0;.8674,2.0126,0;2.1675,-.2506,0;-6.312,2.3022,0;-4.6131,.4494,0;

Duplicates CHEMBL5188908_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p7.sdf

Formula	C₂₂H₂₂Cl₂N₅O₄S
MW	523.41
InChIKey	DWTUDPUXXBGYRD-JNJFHWOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	1.3
logP	2.5554
PSA	147.81
MR	139.063
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.92734
PM7_Total_Energy_ev	-5815.32286
PM7_Electronic_Energy_ev	-51994.72483
PM7_Dipole_Debye	4.8574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-4.512
PM7_COSMO_Area_square_ang	468.42
PM7_COSMO_Volue_cubic_ang	567.43
PM7_Electron_Affinity_ev	4.512
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-8.117
PM7_Electronigativity_ev	8.117
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	9.138098335644937
OPENEYE_Name	(1~{R},2~{S})-1-[(2,4-dichlorophenyl)methyl]-4-(2,4-dioxo-1~{H}-pyrimidine-6-carbonyl)-~{N}-(2-thienylmethyl)piperazin-1-ium-2-carboxamide
SMILES	c1cc(sc1)CNC(=O)C2CN(CC[NH+]2Cc3ccc(cc3Cl)Cl)C(=O)c4cc(=O)[nH]c(=O)[nH]4
Canonical_SMILES	Clc1ccc(c(c1)Cl)C[N@@H+]1CCN(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)/p+1/fC22H22Cl2N5O4S/h25-28H/q+1
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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClClHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-10.0593,1.7147,0;-6.0383,-2.402,0;-6.3759,-3.3433,0;-9.1739,2.1828,0;-4.7443,-3.9336,0;-9.8854,.73,0;-5.0487,-2.2256,0;-5.7339,-4.11,0;-4.3967,-2.9905,0;-8.4534,1.4871,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;-5.8414,1.0658,0;-2.377,.3732,0;-3.246,-.1318,0;-3.2487,1.8731,0;-4.1177,1.368,0;-4.7112,-1.2842,0;-7.4684,1.6598,0;.8674,1.5126,0;1.7348,0,0;-2.3826,1.3732,0;-4.1206,.3631,0;-6.4835,1.8325,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;-6.1843,.1265,0;-8.8956,.585,0;-6.0755,-5.0499,0;-3.4122,-2.815,0;-10.5085,1.9344,0;-6.361,-2.02,0;-6.8681,-3.431,0;-9.1038,2.6779,0;-4.4233,-4.317,0;-10.2337,.3713,0;-.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;-5.1819,-1.1155,0;-4.2406,-1.453,0;-7.3821,1.1673,0;-7.5548,2.1523,0;.8674,2.0126,0;2.1675,-.2506,0;-6.312,2.3022,0;-4.6131,.4494,0;
Duplicates	CHEMBL5188908_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188908_p7.sdf