CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06984_p7 (6324)

Formula C₁₃H₂₀NO₃S

MW 270.37

InChIKey CHTYSDQNKZIWBZ-MPKZPQNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP -1.0535

PSA 102.6

MR 73.2718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.11694

PM7_Total_Energy_ev -3109.17951

PM7_Electronic_Energy_ev -21689.25023

PM7_Dipole_Debye 1.76413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.074

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 288.27

PM7_COSMO_Volue_cubic_ang 327.16

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 12.074

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -7.975

PM7_Electronigativity_ev 7.975

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 7.758065991705294

OPENEYE_Name benzyl-[(1~{S},2~{R},3~{R},4~{R},5~{R})-2,3,4-trihydroxy-5-methylsulfanyl-cyclopentyl]ammonium

SMILES c1ccc(cc1)C[NH2+]C2C(C(C(C2SC)O)O)O

Canonical_SMILES CS[C@@H]1[C@@H]([NH2+]Cc2ccccc2)[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/p+1/fC13H20NO3S/h14H/q+1

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/p+1/t9-,10+,11+,12+,13+/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,5,13,6,7,8,9,10,11,14,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.7604,0;.996,5.6566,0;1.4047,6.5711,0;.6579,7.2428,0;-.2062,6.7389,0;-2.1081,6.1204,0;0,3.0104,0;0,4.0104,0;2.66,5.1148,0;2.4335,7.9867,0;-.375,8.6554,0;-1.1572,6.4297,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4973,5.7086,0;.8921,5.1675,0;1.8375,6.3207,0;1.0289,7.578,0;-.4106,7.1952,0;-1.9535,5.6449,0;-2.2628,6.5959,0;-2.5836,5.9658,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;2.7637,4.6256,0;2.9307,7.9344,0;-.1731,9.1128,0;-.5,4.0104,0;

Duplicates DB06984_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p7.sdf

Formula	C₁₃H₂₀NO₃S
MW	270.37
InChIKey	CHTYSDQNKZIWBZ-MPKZPQNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	-1.0535
PSA	102.6
MR	73.2718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.11694
PM7_Total_Energy_ev	-3109.17951
PM7_Electronic_Energy_ev	-21689.25023
PM7_Dipole_Debye	1.76413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.074
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	288.27
PM7_COSMO_Volue_cubic_ang	327.16
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	12.074
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-7.975
PM7_Electronigativity_ev	7.975
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	7.758065991705294
OPENEYE_Name	benzyl-[(1~{S},2~{R},3~{R},4~{R},5~{R})-2,3,4-trihydroxy-5-methylsulfanyl-cyclopentyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]C2C(C(C(C2SC)O)O)O
Canonical_SMILES	CS[C@@H]1[C@@H]([NH2+]Cc2ccccc2)[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/p+1/fC13H20NO3S/h14H/q+1
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/p+1/t9-,10+,11+,12+,13+/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,5,13,6,7,8,9,10,11,14,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.7604,0;.996,5.6566,0;1.4047,6.5711,0;.6579,7.2428,0;-.2062,6.7389,0;-2.1081,6.1204,0;0,3.0104,0;0,4.0104,0;2.66,5.1148,0;2.4335,7.9867,0;-.375,8.6554,0;-1.1572,6.4297,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4973,5.7086,0;.8921,5.1675,0;1.8375,6.3207,0;1.0289,7.578,0;-.4106,7.1952,0;-1.9535,5.6449,0;-2.2628,6.5959,0;-2.5836,5.9658,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;2.7637,4.6256,0;2.9307,7.9344,0;-.1731,9.1128,0;-.5,4.0104,0;
Duplicates	DB06984_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06984_p7.sdf