CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108956_s0 (9584)

Formula C₁₆H₁₉Cl₂N₂O₄PS

MW 437.28

InChIKey YKSVIOXGEAWJTI-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.246

PSA 124.81

MR 105.62

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.92656

PM7_Total_Energy_ev -4661.65726

PM7_Electronic_Energy_ev -35995.47121

PM7_Dipole_Debye 4.40438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.966

PM7_COSMO_Area_square_ang 383.11

PM7_COSMO_Volue_cubic_ang 476.76

PM7_Electron_Affinity_ev 1.966

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 6.704

PM7_Global_Hardness_ev 3.352

PM7_Global_Softness_ev 0.29832935560859186

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -0.838

PM7_Electrophilicity_ev 4.218544749403342

OPENEYE_Name 2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]-3-methylsulfanyl-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)SC)COP(=O)(N)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@](=O)(OCC1=C(SC)C(=O)c2c(C1=O)cccc2)N)CCCl

InChI 1/C16H19Cl2N2O4PS/c1-26-16-13(10-24-25(19,23)20(8-6-17)9-7-18)14(21)11-4-2-3-5-12(11)15(16)22/h2-5H,6-10H2,1H3,(H2,19,23)/f/h19H2

InChI_3D 1S/C16H19Cl2N2O4PS/c1-26-16-13(10-24-25(19,23)20(8-6-17)9-7-18)14(21)11-4-2-3-5-12(11)15(16)22/h2-5H,6-10H2,1H3,(H2,19,23)/t25-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,15,16,13,14,12,5,6,9,7,8,10,25,26,17,18,19,20,21,22,23,24/E:(6,7)(8,9)(17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNOOOOPSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;;;s13;s14;;s13s14;d7;d8;;s12;s17s18d21s22;s10s11;s15;s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2056,1.0084,0;4.9902,-.873,0;6.722,-3.6052,0;5.2221,-2.739,0;7.2219,-4.4713,0;4.2221,-2.7389,0;7.2223,-1.0072,0;6.2221,-2.7391,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5881,-2.3733,0;5.8562,-1.3731,0;6.7222,-1.8732,0;4.3394,1.5081,0;7.7218,-5.3374,0;3.2221,-2.7388,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;5.2403,-.44,0;4.7402,-1.306,0;6.2889,-3.8552,0;7.155,-3.3553,0;5.2221,-2.239,0;5.222,-3.239,0;6.7888,-4.7213,0;7.6549,-4.2214,0;4.2221,-2.2389,0;4.222,-3.2389,0;7.7223,-1.0073,0;6.9723,-.5742,0;

Duplicates CHEMBL108956_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108956_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108956_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108956_s0.sdf

Formula	C₁₆H₁₉Cl₂N₂O₄PS
MW	437.28
InChIKey	YKSVIOXGEAWJTI-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.246
PSA	124.81
MR	105.62
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.92656
PM7_Total_Energy_ev	-4661.65726
PM7_Electronic_Energy_ev	-35995.47121
PM7_Dipole_Debye	4.40438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.966
PM7_COSMO_Area_square_ang	383.11
PM7_COSMO_Volue_cubic_ang	476.76
PM7_Electron_Affinity_ev	1.966
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	6.704
PM7_Global_Hardness_ev	3.352
PM7_Global_Softness_ev	0.29832935560859186
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-0.838
PM7_Electrophilicity_ev	4.218544749403342
OPENEYE_Name	2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]-3-methylsulfanyl-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)SC)COP(=O)(N)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@](=O)(OCC1=C(SC)C(=O)c2c(C1=O)cccc2)N)CCCl
InChI	1/C16H19Cl2N2O4PS/c1-26-16-13(10-24-25(19,23)20(8-6-17)9-7-18)14(21)11-4-2-3-5-12(11)15(16)22/h2-5H,6-10H2,1H3,(H2,19,23)/f/h19H2
InChI_3D	1S/C16H19Cl2N2O4PS/c1-26-16-13(10-24-25(19,23)20(8-6-17)9-7-18)14(21)11-4-2-3-5-12(11)15(16)22/h2-5H,6-10H2,1H3,(H2,19,23)/t25-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,15,16,13,14,12,5,6,9,7,8,10,25,26,17,18,19,20,21,22,23,24/E:(6,7)(8,9)(17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNOOOOPSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;;;s13;s14;;s13s14;d7;d8;;s12;s17s18d21s22;s10s11;s15;s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2056,1.0084,0;4.9902,-.873,0;6.722,-3.6052,0;5.2221,-2.739,0;7.2219,-4.4713,0;4.2221,-2.7389,0;7.2223,-1.0072,0;6.2221,-2.7391,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5881,-2.3733,0;5.8562,-1.3731,0;6.7222,-1.8732,0;4.3394,1.5081,0;7.7218,-5.3374,0;3.2221,-2.7388,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;5.2403,-.44,0;4.7402,-1.306,0;6.2889,-3.8552,0;7.155,-3.3553,0;5.2221,-2.239,0;5.222,-3.239,0;6.7888,-4.7213,0;7.6549,-4.2214,0;4.2221,-2.2389,0;4.222,-3.2389,0;7.7223,-1.0073,0;6.9723,-.5742,0;
Duplicates	CHEMBL108956_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108956_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108956_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108956_s0.sdf