CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06984_p0 (6323)

Formula C₁₃H₁₉NO₃S

MW 269.36

InChIKey CHTYSDQNKZIWBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.3636

PSA 98.02

MR 72.0141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.81177

PM7_Total_Energy_ev -3101.81526

PM7_Electronic_Energy_ev -21260.24566

PM7_Dipole_Debye 3.31579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 287.04

PM7_COSMO_Volue_cubic_ang 324.11

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.2566339254513688

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S},5~{R})-4-(benzylamino)-5-methylsulfanyl-cyclopentane-1,2,3-triol

SMILES c1ccc(cc1)CNC2C(C(C(C2SC)O)O)O

Canonical_SMILES CS[C@@H]1[C@@H](NCc2ccccc2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3

InChI_3D 1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,5,13,6,7,8,9,10,11,14,15,16,17,18/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s7s10;;s6;s7s13;s8;s9;s10;s11s12;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5155,4.8854,0;.9277,5.6961,0;1.5153,6.5072,0;2.4704,6.1963,0;2.4661,5.1961,0;3.0371,2.5061,0;0,3.0104,0;0,4.0104,0;-.3736,6.8662,0;2.2269,8.106,0;4.2102,6.0081,0;2.8295,3.4843,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7193,4.4288,0;.556,5.3615,0;1.0821,6.7569,0;2.5752,6.6852,0;2.9635,5.2472,0;3.5262,2.6099,0;2.548,2.4022,0;3.141,2.017,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;-.849,6.7114,0;1.9329,8.5105,0;4.5054,6.4117,0;

Duplicates DB06984_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p0.sdf

Formula	C₁₃H₁₉NO₃S
MW	269.36
InChIKey	CHTYSDQNKZIWBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.3636
PSA	98.02
MR	72.0141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.81177
PM7_Total_Energy_ev	-3101.81526
PM7_Electronic_Energy_ev	-21260.24566
PM7_Dipole_Debye	3.31579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	287.04
PM7_COSMO_Volue_cubic_ang	324.11
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.2566339254513688
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(benzylamino)-5-methylsulfanyl-cyclopentane-1,2,3-triol
SMILES	c1ccc(cc1)CNC2C(C(C(C2SC)O)O)O
Canonical_SMILES	CS[C@@H]1[C@@H](NCc2ccccc2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3
InChI_3D	1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,5,13,6,7,8,9,10,11,14,15,16,17,18/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s7s10;;s6;s7s13;s8;s9;s10;s11s12;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5155,4.8854,0;.9277,5.6961,0;1.5153,6.5072,0;2.4704,6.1963,0;2.4661,5.1961,0;3.0371,2.5061,0;0,3.0104,0;0,4.0104,0;-.3736,6.8662,0;2.2269,8.106,0;4.2102,6.0081,0;2.8295,3.4843,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7193,4.4288,0;.556,5.3615,0;1.0821,6.7569,0;2.5752,6.6852,0;2.9635,5.2472,0;3.5262,2.6099,0;2.548,2.4022,0;3.141,2.017,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;-.849,6.7114,0;1.9329,8.5105,0;4.5054,6.4117,0;
Duplicates	DB06984_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p0.sdf