CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00758_p0 (853)

Formula C₁₆H₁₆ClNO₂S

MW 321.82

InChIKey GKTWGGQPFAXNFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6118

PSA 57.78

MR 88.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.12947

PM7_Total_Energy_ev -3400.64663

PM7_Electronic_Energy_ev -25005.71013

PM7_Dipole_Debye 4.57363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 313.19

PM7_COSMO_Volue_cubic_ang 369.98

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.4491009350275714

OPENEYE_Name methyl (2~{S})-2-(2-chlorophenyl)-2-[(5~{R})-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]acetate

SMILES c1ccc(c(c1)C(C(=O)OC)N2Cc3ccsc3CC2)Cl

Canonical_SMILES COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(C1)ccs2

InChI 1/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3

InChI_3D 1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:15,1,2,3,4,13,5,14,6,12,7,8,9,10,16,11,21,17,18,19,20/rA:37cCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;;s7;s10;s13;;s8s11;s12s14s16;d11;s11s15;s6s10;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;/rC:-4.7637,-1.7517,0;-4.7681,-2.7517,0;-3.8983,-1.2505,0;-3.8983,-3.2556,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-3.0286,-1.7544,0;-3.0241,-2.7595,0;1.736,1.0058,0;-2.0155,-.0119,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-3.5168,.852,0;-1.5143,-.8772,0;;-1.5168,.8549,0;-3.0155,-.0133,0;2.6938,1.3169,0;-2.1589,-3.2608,0;-5.1963,-1.501,0;-5.2018,-3.0004,0;-3.8983,-.7505,0;-3.9005,-3.7556,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-3.9494,.6013,0;-3.0841,1.1026,0;-3.7674,1.2846,0;-1.2637,-1.3098,0;

Duplicates DB00758_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p0.sdf

Formula	C₁₆H₁₆ClNO₂S
MW	321.82
InChIKey	GKTWGGQPFAXNFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6118
PSA	57.78
MR	88.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.12947
PM7_Total_Energy_ev	-3400.64663
PM7_Electronic_Energy_ev	-25005.71013
PM7_Dipole_Debye	4.57363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	313.19
PM7_COSMO_Volue_cubic_ang	369.98
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.4491009350275714
OPENEYE_Name	methyl (2~{S})-2-(2-chlorophenyl)-2-[(5~{R})-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]acetate
SMILES	c1ccc(c(c1)C(C(=O)OC)N2Cc3ccsc3CC2)Cl
Canonical_SMILES	COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(C1)ccs2
InChI	1/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
InChI_3D	1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:15,1,2,3,4,13,5,14,6,12,7,8,9,10,16,11,21,17,18,19,20/rA:37cCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;;s7;s10;s13;;s8s11;s12s14s16;d11;s11s15;s6s10;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;/rC:-4.7637,-1.7517,0;-4.7681,-2.7517,0;-3.8983,-1.2505,0;-3.8983,-3.2556,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-3.0286,-1.7544,0;-3.0241,-2.7595,0;1.736,1.0058,0;-2.0155,-.0119,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-3.5168,.852,0;-1.5143,-.8772,0;;-1.5168,.8549,0;-3.0155,-.0133,0;2.6938,1.3169,0;-2.1589,-3.2608,0;-5.1963,-1.501,0;-5.2018,-3.0004,0;-3.8983,-.7505,0;-3.9005,-3.7556,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-3.9494,.6013,0;-3.0841,1.1026,0;-3.7674,1.2846,0;-1.2637,-1.3098,0;
Duplicates	DB00758_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p0.sdf