CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111495 (12526)

Formula C₁₈H₁₃Cl₂N₅O₂S

MW 434.3

InChIKey KKHFPZZAGRAVGP-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.799

PSA 109.92

MR 116.793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.74551

PM7_Total_Energy_ev -4617.20937

PM7_Electronic_Energy_ev -37727.13293

PM7_Dipole_Debye 9.25171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -1.696

PM7_COSMO_Area_square_ang 367.02

PM7_COSMO_Volue_cubic_ang 442.9

PM7_Electron_Affinity_ev 1.696

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.728

PM7_Electronigativity_ev 5.728

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 4.068698412698413

OPENEYE_Name (1~{S})-6,7-bis(2-chlorophenyl)-1-methyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1ccc(c(c1)c2c(nc3c(n2)C(=NS(=O)(=O)N3C)N)c4ccccc4Cl)Cl

Canonical_SMILES NC1=NS(=O)(=O)N(c2c1nc(c(n2)c1ccccc1Cl)c1ccccc1Cl)C

InChI 1/C18H13Cl2N5O2S/c1-25-18-16(17(21)24-28(25,26)27)22-14(10-6-2-4-8-12(10)19)15(23-18)11-7-3-5-9-13(11)20/h2-9H,1H3,(H2,21,24)/f/h21H2

InChI_3D 1S/C18H13Cl2N5O2S/c1-25-18-16(17(21)24-28(25,26)27)22-14(10-6-2-4-8-12(10)19)15(23-18)11-7-3-5-9-13(11)20/h2-9H,1H3,(H2,21,24)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,27,28,23,19,20,21,22,24,25,26/E:(26,27)/F:m/E:m/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;s15;s15;;s13d15;s14d16;d17;s16s18;s17;;;s21s22d24d25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s23;s23;/rC:-2.3752,-2.3837,0;-1.7351,3.0058,0;-3.2448,-1.89,0;-2.6026,2.5082,0;-1.5099,-1.8824,0;-.8676,2.5083,0;-3.2493,-.8848,0;-2.6025,1.503,0;-1.5143,-.8772,0;-.8675,1.5031,0;-2.384,-.3733,0;-1.735,.9954,0;;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-2.3884,.6267,0;-1.735,-.0046,0;-2.373,-2.8837,0;-1.7351,3.5058,0;-3.6764,-2.1425,0;-3.0352,2.7588,0;-1.0761,-2.1311,0;-.4349,2.759,0;-3.6841,-.638,0;-3.0363,1.2543,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL111495

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111495.sdf

Formula	C₁₈H₁₃Cl₂N₅O₂S
MW	434.3
InChIKey	KKHFPZZAGRAVGP-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.799
PSA	109.92
MR	116.793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.74551
PM7_Total_Energy_ev	-4617.20937
PM7_Electronic_Energy_ev	-37727.13293
PM7_Dipole_Debye	9.25171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-1.696
PM7_COSMO_Area_square_ang	367.02
PM7_COSMO_Volue_cubic_ang	442.9
PM7_Electron_Affinity_ev	1.696
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.728
PM7_Electronigativity_ev	5.728
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	4.068698412698413
OPENEYE_Name	(1~{S})-6,7-bis(2-chlorophenyl)-1-methyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1ccc(c(c1)c2c(nc3c(n2)C(=NS(=O)(=O)N3C)N)c4ccccc4Cl)Cl
Canonical_SMILES	NC1=NS(=O)(=O)N(c2c1nc(c(n2)c1ccccc1Cl)c1ccccc1Cl)C
InChI	1/C18H13Cl2N5O2S/c1-25-18-16(17(21)24-28(25,26)27)22-14(10-6-2-4-8-12(10)19)15(23-18)11-7-3-5-9-13(11)20/h2-9H,1H3,(H2,21,24)/f/h21H2
InChI_3D	1S/C18H13Cl2N5O2S/c1-25-18-16(17(21)24-28(25,26)27)22-14(10-6-2-4-8-12(10)19)15(23-18)11-7-3-5-9-13(11)20/h2-9H,1H3,(H2,21,24)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,27,28,23,19,20,21,22,24,25,26/E:(26,27)/F:m/E:m/CRV:28.6/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;s15;s15;;s13d15;s14d16;d17;s16s18;s17;;;s21s22d24d25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s23;s23;/rC:-2.3752,-2.3837,0;-1.7351,3.0058,0;-3.2448,-1.89,0;-2.6026,2.5082,0;-1.5099,-1.8824,0;-.8676,2.5083,0;-3.2493,-.8848,0;-2.6025,1.503,0;-1.5143,-.8772,0;-.8675,1.5031,0;-2.384,-.3733,0;-1.735,.9954,0;;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-2.3884,.6267,0;-1.735,-.0046,0;-2.373,-2.8837,0;-1.7351,3.5058,0;-3.6764,-2.1425,0;-3.0352,2.7588,0;-1.0761,-2.1311,0;-.4349,2.759,0;-3.6841,-.638,0;-3.0363,1.2543,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL111495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111495.sdf