CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110160 (10965)

Formula C₁₉H₁₅Cl₂N₅O₂S

MW 448.33

InChIKey SIWMLXXCWWCYTN-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

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 4.76

logP 5.1891

PSA 109.92

MR 121.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.70118

PM7_Total_Energy_ev -4767.00208

PM7_Electronic_Energy_ev -39084.24365

PM7_Dipole_Debye 5.3997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -1.936

PM7_COSMO_Area_square_ang 400.24

PM7_COSMO_Volue_cubic_ang 468.45

PM7_Electron_Affinity_ev 1.936

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -5.8125

PM7_Electronigativity_ev 5.8125

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 4.357688152973043

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

SMILES c1cc(ccc1c2c(nc3c(n2)C(=NS(=O)(=O)N3CC)N)c4ccc(cc4)Cl)Cl

Canonical_SMILES CCN1c2nc(c3ccc(cc3)Cl)c(nc2C(=NS1(=O)=O)N)c1ccc(cc1)Cl

InChI 1/C19H15Cl2N5O2S/c1-2-26-19-17(18(22)25-29(26,27)28)23-15(11-3-7-13(20)8-4-11)16(24-19)12-5-9-14(21)10-6-12/h3-10H,2H2,1H3,(H2,22,25)/f/h22H2

InChI_3D 1S/C19H15Cl2N5O2S/c1-2-26-19-17(18(22)25-29(26,27)28)23-15(11-3-7-13(20)8-4-11)16(24-19)12-5-9-14(21)10-6-12/h3-10H,2H2,1H3,(H2,22,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,28,29,24,20,21,22,23,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;;s15;s15;;s18;s13d15;s14d16;d17;s16s19;s17;;;s22s23d25d26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s24;s24;/rC:-1.5099,-1.8772,0;-2.3796,-.3759,0;-1.7306,.998,0;-.8676,2.5031,0;-2.3797,-2.3811,0;-3.2494,-.8798,0;-2.6026,1.498,0;-1.7396,3.0031,0;-1.5143,-.8772,0;-.8675,1.5031,0;-3.2539,-1.8849,0;-2.6116,2.5031,0;;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;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;-4.1192,-2.3862,0;-3.4791,3.0005,0;-1.0762,-2.126,0;-2.3796,.1241,0;-1.7284,.498,0;-.435,2.7538,0;-2.3775,-2.8811,0;-3.682,-.6291,0;-3.0342,1.2454,0;-1.7397,3.5031,0;2.1049,4.2608,0;3.1049,4.261,0;2.6048,4.7609,0;3.105,3.261,0;2.105,3.2608,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL110160

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110160.sdf

Formula	C₁₉H₁₅Cl₂N₅O₂S
MW	448.33
InChIKey	SIWMLXXCWWCYTN-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
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	4.76
logP	5.1891
PSA	109.92
MR	121.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.70118
PM7_Total_Energy_ev	-4767.00208
PM7_Electronic_Energy_ev	-39084.24365
PM7_Dipole_Debye	5.3997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-1.936
PM7_COSMO_Area_square_ang	400.24
PM7_COSMO_Volue_cubic_ang	468.45
PM7_Electron_Affinity_ev	1.936
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-5.8125
PM7_Electronigativity_ev	5.8125
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	4.357688152973043
OPENEYE_Name	(1~{R})-6,7-bis(4-chlorophenyl)-1-ethyl-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2c(nc3c(n2)C(=NS(=O)(=O)N3CC)N)c4ccc(cc4)Cl)Cl
Canonical_SMILES	CCN1c2nc(c3ccc(cc3)Cl)c(nc2C(=NS1(=O)=O)N)c1ccc(cc1)Cl
InChI	1/C19H15Cl2N5O2S/c1-2-26-19-17(18(22)25-29(26,27)28)23-15(11-3-7-13(20)8-4-11)16(24-19)12-5-9-14(21)10-6-12/h3-10H,2H2,1H3,(H2,22,25)/f/h22H2
InChI_3D	1S/C19H15Cl2N5O2S/c1-2-26-19-17(18(22)25-29(26,27)28)23-15(11-3-7-13(20)8-4-11)16(24-19)12-5-9-14(21)10-6-12/h3-10H,2H2,1H3,(H2,22,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,28,29,24,20,21,22,23,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;;s15;s15;;s18;s13d15;s14d16;d17;s16s19;s17;;;s22s23d25d26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s24;s24;/rC:-1.5099,-1.8772,0;-2.3796,-.3759,0;-1.7306,.998,0;-.8676,2.5031,0;-2.3797,-2.3811,0;-3.2494,-.8798,0;-2.6026,1.498,0;-1.7396,3.0031,0;-1.5143,-.8772,0;-.8675,1.5031,0;-3.2539,-1.8849,0;-2.6116,2.5031,0;;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;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;-4.1192,-2.3862,0;-3.4791,3.0005,0;-1.0762,-2.126,0;-2.3796,.1241,0;-1.7284,.498,0;-.435,2.7538,0;-2.3775,-2.8811,0;-3.682,-.6291,0;-3.0342,1.2454,0;-1.7397,3.5031,0;2.1049,4.2608,0;3.1049,4.261,0;2.6048,4.7609,0;3.105,3.261,0;2.105,3.2608,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL110160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110160.sdf