CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13451_s0 (11196)

Formula C₂₂H₁₆Cl₂O₄S

MW 447.33

InChIKey WRGOVNKNTPWHLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 6.1225

PSA 98.91

MR 117.12

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.22638

PM7_Total_Energy_ev -4808.81983

PM7_Electronic_Energy_ev -38688.63191

PM7_Dipole_Debye 4.98727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 406.85

PM7_COSMO_Volue_cubic_ang 475.61

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.2806287373362983

OPENEYE_Name 3-[(1~{R},3~{S})-3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxy-propyl]-4-hydroxy-chromen-2-one

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(s3)Cl)CC(c4ccc(cc4)Cl)O)O

Canonical_SMILES Clc1ccc(cc1)[C@H](C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(s1)Cl)O

InChI 1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2

InChI_3D 1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2/t15-,16-/m0/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,20,12,14,11,22,21,13,15,16,18,17,19,28,29,26,25,23,24,27/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCCCOOOOSClClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d6s11;s7d8;d9;d10;s11;d17;s18;;s12s20;s15s18s20;d19;s13s19;s17;s21;s15s16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s25;s26;/rC:;0,1.0057,0;.868,-.4978,0;6.3728,3.2259,0;7.873,2.3543,0;.868,1.5138,0;6.8777,4.095,0;8.3779,3.2235,0;5.9528,-2.38,0;6.9318,-2.5912,0;1.736,-.0012,0;6.873,2.3599,0;1.7374,1.0057,0;7.8828,4.0983,0;5.854,-1.385,0;7.4373,-1.7266,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4916,-.018,0;5.9939,.8467,0;4.9893,-.8827,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;6.8586,.3444,0;6.7677,-.9777,0;8.3851,4.963,0;8.4323,-1.6266,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;5.8728,3.2265,0;8.1212,1.9203,0;.8678,2.0138,0;6.6276,4.528,0;8.8779,3.2207,0;5.5798,-2.7129,0;7.1332,-3.0489,0;5.0593,.2332,0;5.924,-.2691,0;5.5616,1.0979,0;4.7381,-1.315,0;2.1662,-1.752,0;7.2923,.5932,0;

Duplicates DB13451_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13451_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13451_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13451_s0.sdf

Formula	C₂₂H₁₆Cl₂O₄S
MW	447.33
InChIKey	WRGOVNKNTPWHLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	6.1225
PSA	98.91
MR	117.12
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.22638
PM7_Total_Energy_ev	-4808.81983
PM7_Electronic_Energy_ev	-38688.63191
PM7_Dipole_Debye	4.98727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	406.85
PM7_COSMO_Volue_cubic_ang	475.61
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.2806287373362983
OPENEYE_Name	3-[(1~{R},3~{S})-3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxy-propyl]-4-hydroxy-chromen-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(s3)Cl)CC(c4ccc(cc4)Cl)O)O
Canonical_SMILES	Clc1ccc(cc1)[C@H](C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(s1)Cl)O
InChI	1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
InChI_3D	1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2/t15-,16-/m0/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,20,12,14,11,22,21,13,15,16,18,17,19,28,29,26,25,23,24,27/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCCCOOOOSClClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d6s11;s7d8;d9;d10;s11;d17;s18;;s12s20;s15s18s20;d19;s13s19;s17;s21;s15s16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s25;s26;/rC:;0,1.0057,0;.868,-.4978,0;6.3728,3.2259,0;7.873,2.3543,0;.868,1.5138,0;6.8777,4.095,0;8.3779,3.2235,0;5.9528,-2.38,0;6.9318,-2.5912,0;1.736,-.0012,0;6.873,2.3599,0;1.7374,1.0057,0;7.8828,4.0983,0;5.854,-1.385,0;7.4373,-1.7266,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4916,-.018,0;5.9939,.8467,0;4.9893,-.8827,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5998,-1.5032,0;6.8586,.3444,0;6.7677,-.9777,0;8.3851,4.963,0;8.4323,-1.6266,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;5.8728,3.2265,0;8.1212,1.9203,0;.8678,2.0138,0;6.6276,4.528,0;8.8779,3.2207,0;5.5798,-2.7129,0;7.1332,-3.0489,0;5.0593,.2332,0;5.924,-.2691,0;5.5616,1.0979,0;4.7381,-1.315,0;2.1662,-1.752,0;7.2923,.5932,0;
Duplicates	DB13451_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13451_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13451_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13451_s0.sdf