CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16349_p7 (13015)

Formula C₁₈H₁₉ClNO₄S

MW 380.87

InChIKey GNHHCBSBCDGWND-YWGNVLRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.7513

PSA 85.28

MR 101.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.0513

PM7_Total_Energy_ev -4271.60836

PM7_Electronic_Energy_ev -32951.61059

PM7_Dipole_Debye 4.83794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.983

PM7_LUMO_Energy_ev -4.135

PM7_COSMO_Area_square_ang 364.82

PM7_COSMO_Volue_cubic_ang 422.97

PM7_Electron_Affinity_ev 4.135

PM7_Ionization_Energy_ev 11.983

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -8.059

PM7_Electronigativity_ev 8.059

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 8.275672910295617

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

SMILES c1ccc(c(c1)C(C(=O)OC)[NH+]2Cc3cc(sc3CC2)OC(=O)C)Cl

Canonical_SMILES COC(=O)[C@H](c1ccccc1Cl)[N@@H+]1CCc2c(C1)cc(s2)OC(=O)C

InChI 1/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/p+1/fC18H19ClNO4S/h20H/q+1

InChI_3D 1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,14,15,5,13,11,6,7,8,9,10,18,12,25,19,20,21,23,22,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;;s6;s9;s14;s11;;s7s12;s13s15s18;d11;d12;s10s11;s12s17;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:-2.5211,-4.4051,0;-1.8813,-5.1737,0;-2.1808,-3.4648,0;-.8912,-5.0002,0;2.6938,-.3125,0;1.736,-.0012,0;-1.1907,-3.2912,0;-.5409,-4.0581,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-1.5357,-1.3054,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;4.2857,2.2344,0;-3.2409,-1.6095,0;-.5954,-1.6456,0;;5.7857,1.3685,0;-1.7113,-.3209,0;4.2858,.5024,0;-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;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;4.7187,2.4844,0;3.8527,1.9844,0;4.0357,2.6674,0;-3.0708,-1.1393,0;-3.411,-2.0796,0;-3.711,-1.4394,0;-.1252,-1.8157,0;-.4925,.0863,0;

Duplicates DB16349_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16349_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16349_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16349_p7.sdf

Formula	C₁₈H₁₉ClNO₄S
MW	380.87
InChIKey	GNHHCBSBCDGWND-YWGNVLRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.7513
PSA	85.28
MR	101.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.0513
PM7_Total_Energy_ev	-4271.60836
PM7_Electronic_Energy_ev	-32951.61059
PM7_Dipole_Debye	4.83794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.983
PM7_LUMO_Energy_ev	-4.135
PM7_COSMO_Area_square_ang	364.82
PM7_COSMO_Volue_cubic_ang	422.97
PM7_Electron_Affinity_ev	4.135
PM7_Ionization_Energy_ev	11.983
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-8.059
PM7_Electronigativity_ev	8.059
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	8.275672910295617
OPENEYE_Name	methyl (2~{S})-2-[(5~{R})-2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-2-(2-chlorophenyl)acetate
SMILES	c1ccc(c(c1)C(C(=O)OC)[NH+]2Cc3cc(sc3CC2)OC(=O)C)Cl
Canonical_SMILES	COC(=O)[C@H](c1ccccc1Cl)[N@@H+]1CCc2c(C1)cc(s2)OC(=O)C
InChI	1/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/p+1/fC18H19ClNO4S/h20H/q+1
InChI_3D	1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,14,15,5,13,11,6,7,8,9,10,18,12,25,19,20,21,23,22,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;;s6;s9;s14;s11;;s7s12;s13s15s18;d11;d12;s10s11;s12s17;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:-2.5211,-4.4051,0;-1.8813,-5.1737,0;-2.1808,-3.4648,0;-.8912,-5.0002,0;2.6938,-.3125,0;1.736,-.0012,0;-1.1907,-3.2912,0;-.5409,-4.0581,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-1.5357,-1.3054,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;4.2857,2.2344,0;-3.2409,-1.6095,0;-.5954,-1.6456,0;;5.7857,1.3685,0;-1.7113,-.3209,0;4.2858,.5024,0;-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;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;4.7187,2.4844,0;3.8527,1.9844,0;4.0357,2.6674,0;-3.0708,-1.1393,0;-3.411,-2.0796,0;-3.711,-1.4394,0;-.1252,-1.8157,0;-.4925,.0863,0;
Duplicates	DB16349_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16349_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16349_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16349_p7.sdf