CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00758_p7 (854)

Formula C₁₆H₁₇ClNO₂S

MW 322.83

InChIKey GKTWGGQPFAXNFI-VCADTNCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.826

PSA 58.98

MR 89.9207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.1651

PM7_Total_Energy_ev -3408.22286

PM7_Electronic_Energy_ev -25471.72517

PM7_Dipole_Debye 4.15755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.101

PM7_LUMO_Energy_ev -4.186

PM7_COSMO_Area_square_ang 312.58

PM7_COSMO_Volue_cubic_ang 368.31

PM7_Electron_Affinity_ev 4.186

PM7_Ionization_Energy_ev 12.101

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -8.1435

PM7_Electronigativity_ev 8.1435

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 8.378596620341124

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

SMILES c1ccc(c(c1)C(C(=O)OC)[NH+]2Cc3ccsc3CC2)Cl

Canonical_SMILES COC(=O)[C@H](c1ccccc1Cl)[N@@H+]1CCc2c(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/p+1/fC16H17ClNO2S/h18H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,13,5,14,6,12,7,8,9,10,16,11,21,17,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOSClHHHHHHHHHHHHHHHHH/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;s17;/rC:-2.5211,-4.4051,0;-1.8813,-5.1737,0;-2.1808,-3.4648,0;-.8912,-5.0002,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-1.1907,-3.2912,0;-.5409,-4.0581,0;1.736,1.0058,0;-1.5357,-1.3054,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-3.2409,-1.6095,0;-.5954,-1.6456,0;;-1.7113,-.3209,0;-2.3005,-1.9497,0;2.6938,1.3169,0;.4441,-3.8854,0;-3.0136,-4.4914,0;-2.0535,-5.6431,0;-2.5024,-3.0819,0;-.5713,-5.3845,0;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;-3.0708,-1.1393,0;-3.411,-2.0796,0;-3.711,-1.4394,0;-.1252,-1.8157,0;-.4925,.0863,0;

Duplicates DB00758_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p7.sdf

Formula	C₁₆H₁₇ClNO₂S
MW	322.83
InChIKey	GKTWGGQPFAXNFI-VCADTNCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.826
PSA	58.98
MR	89.9207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.1651
PM7_Total_Energy_ev	-3408.22286
PM7_Electronic_Energy_ev	-25471.72517
PM7_Dipole_Debye	4.15755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.101
PM7_LUMO_Energy_ev	-4.186
PM7_COSMO_Area_square_ang	312.58
PM7_COSMO_Volue_cubic_ang	368.31
PM7_Electron_Affinity_ev	4.186
PM7_Ionization_Energy_ev	12.101
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-8.1435
PM7_Electronigativity_ev	8.1435
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	8.378596620341124
OPENEYE_Name	methyl (2~{S})-2-(2-chlorophenyl)-2-[(5~{R})-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetate
SMILES	c1ccc(c(c1)C(C(=O)OC)[NH+]2Cc3ccsc3CC2)Cl
Canonical_SMILES	COC(=O)[C@H](c1ccccc1Cl)[N@@H+]1CCc2c(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/p+1/fC16H17ClNO2S/h18H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,13,5,14,6,12,7,8,9,10,16,11,21,17,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOSClHHHHHHHHHHHHHHHHH/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;s17;/rC:-2.5211,-4.4051,0;-1.8813,-5.1737,0;-2.1808,-3.4648,0;-.8912,-5.0002,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-1.1907,-3.2912,0;-.5409,-4.0581,0;1.736,1.0058,0;-1.5357,-1.3054,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;-3.2409,-1.6095,0;-.5954,-1.6456,0;;-1.7113,-.3209,0;-2.3005,-1.9497,0;2.6938,1.3169,0;.4441,-3.8854,0;-3.0136,-4.4914,0;-2.0535,-5.6431,0;-2.5024,-3.0819,0;-.5713,-5.3845,0;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;-3.0708,-1.1393,0;-3.411,-2.0796,0;-3.711,-1.4394,0;-.1252,-1.8157,0;-.4925,.0863,0;
Duplicates	DB00758_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00758_p7.sdf