CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01409 (1580)

Formula C₁₉H₂₂NO₄S₂

MW 392.51

InChIKey LERNTVKEWCAPOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.3045

PSA 115.54

MR 104.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.56527

PM7_Total_Energy_ev -4342.02556

PM7_Electronic_Energy_ev -37679.72432

PM7_Dipole_Debye 16.61476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.315

PM7_LUMO_Energy_ev -4.025

PM7_COSMO_Area_square_ang 344.13

PM7_COSMO_Volue_cubic_ang 452.44

PM7_Electron_Affinity_ev 4.025

PM7_Ionization_Energy_ev 11.315

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -7.67

PM7_Electronigativity_ev 7.67

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 8.069807956104253

OPENEYE_Name [(1~{R},2~{R},4~{S},5~{S})-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate

SMILES c1cc(sc1)C(c2cccs2)(C(=O)OC3CC4C5C(O5)C(C3)[N+]4(C)C)O

Canonical_SMILES O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3

InChI 1/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1

InChI_3D 1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,10,11,16,12,13,7,8,14,15,9,19,20,21,23,24,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(25,26)/CRV:20+1/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;s10;s11;s12;s13s14;s10s11;;;s7s8s9;s12s13s17s18;d9;s14s15;s19;s9s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s23;/rC:1.3221,4.2677,0;5.0644,-.209,0;2.1697,3.7343,0;4.6896,.7198,0;.5557,3.6255,0;4.2964,-.8494,0;1.9266,2.7627,0;3.6903,.6528,0;2.2817,.7786,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;.4404,1.062,0;.3659,-1.2594,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;3.8162,2.0614,0;1.3427,1.1224,0;.9242,2.6955,0;3.4465,-.3218,0;1.2882,4.7666,0;5.5493,-.3308,0;2.6337,3.9206,0;4.9553,1.1433,0;.071,3.7482,0;4.3313,-1.3481,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;.7291,-1.6031,0;4.2857,1.8895,0;

Duplicates DB01409

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01409.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01409.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01409.sdf

Formula	C₁₉H₂₂NO₄S₂
MW	392.51
InChIKey	LERNTVKEWCAPOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.3045
PSA	115.54
MR	104.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.56527
PM7_Total_Energy_ev	-4342.02556
PM7_Electronic_Energy_ev	-37679.72432
PM7_Dipole_Debye	16.61476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.315
PM7_LUMO_Energy_ev	-4.025
PM7_COSMO_Area_square_ang	344.13
PM7_COSMO_Volue_cubic_ang	452.44
PM7_Electron_Affinity_ev	4.025
PM7_Ionization_Energy_ev	11.315
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-7.67
PM7_Electronigativity_ev	7.67
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	8.069807956104253
OPENEYE_Name	[(1~{R},2~{R},4~{S},5~{S})-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0^{2,4}]nonan-7-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate
SMILES	c1cc(sc1)C(c2cccs2)(C(=O)OC3CC4C5C(O5)C(C3)[N+]4(C)C)O
Canonical_SMILES	O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
InChI	1/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1
InChI_3D	1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,10,11,16,12,13,7,8,14,15,9,19,20,21,23,24,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(25,26)/CRV:20+1/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;s10;s11;s12;s13s14;s10s11;;;s7s8s9;s12s13s17s18;d9;s14s15;s19;s9s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s23;/rC:1.3221,4.2677,0;5.0644,-.209,0;2.1697,3.7343,0;4.6896,.7198,0;.5557,3.6255,0;4.2964,-.8494,0;1.9266,2.7627,0;3.6903,.6528,0;2.2817,.7786,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;-2.4554,-.4956,0;-2.4453,.5045,0;;.4404,1.062,0;.3659,-1.2594,0;3.049,1.42,0;-.9053,-.0567,0;2.4535,-.2065,0;-3.3166,.0133,0;3.8162,2.0614,0;1.3427,1.1224,0;.9242,2.6955,0;3.4465,-.3218,0;1.2882,4.7666,0;5.5493,-.3308,0;2.6337,3.9206,0;4.9553,1.1433,0;.071,3.7482,0;4.3313,-1.3481,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5982,1.363,0;-2.6741,-.9452,0;-2.6596,.9563,0;.3827,-.3218,0;.1208,1.4465,0;.7601,.6775,0;.8249,1.3817,0;.0223,-1.6226,0;.7095,-.8962,0;.7291,-1.6031,0;4.2857,1.8895,0;
Duplicates	DB01409
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01409.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01409.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01409.sdf