CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03145 (3420)

Formula C₆H₁₀NO₄PS

MW 223.18

InChIKey OCYMERZCMYJQQO-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.1033

PSA 117.7

MR 48.9251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.42436

PM7_Total_Energy_ev -2594.62005

PM7_Electronic_Energy_ev -13478.08964

PM7_Dipole_Debye 2.85565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 211.73

PM7_COSMO_Volue_cubic_ang 235.52

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.8873630662020906

OPENEYE_Name 2-(4-methylthiazol-5-yl)ethyl dihydrogen phosphate

SMILES c1nc(c(s1)CCOP(=O)(O)O)C

Canonical_SMILES Cc1ncsc1CCOP(=O)(O)O

InChI 1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10,11,12,13/E:(8,9,10)/F:4,5,6,1,2,3,7,9,10,8,11,12,13/E:(8,9)/rA:23nCCCCCCNOOOOPSHHHHHHHHHH/rB:;d2;s2;s3;s5;d1s2;;;;s6;d8s9s10s11;s1s3;s1;s4;s4;s4;s5;s5;s6;s6;s9;s10;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;-5.0624,2.4952,0;-3.8026,3.1377,0;-4.4199,1.2353,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-4.1373,3.5091,0;-4.0851,.8639,0;

Duplicates DB03145

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03145.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03145.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03145.sdf

Formula	C₆H₁₀NO₄PS
MW	223.18
InChIKey	OCYMERZCMYJQQO-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.1033
PSA	117.7
MR	48.9251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.42436
PM7_Total_Energy_ev	-2594.62005
PM7_Electronic_Energy_ev	-13478.08964
PM7_Dipole_Debye	2.85565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	211.73
PM7_COSMO_Volue_cubic_ang	235.52
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.8873630662020906
OPENEYE_Name	2-(4-methylthiazol-5-yl)ethyl dihydrogen phosphate
SMILES	c1nc(c(s1)CCOP(=O)(O)O)C
Canonical_SMILES	Cc1ncsc1CCOP(=O)(O)O
InChI	1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10,11,12,13/E:(8,9,10)/F:4,5,6,1,2,3,7,9,10,8,11,12,13/E:(8,9)/rA:23nCCCCCCNOOOOPSHHHHHHHHHH/rB:;d2;s2;s3;s5;d1s2;;;;s6;d8s9s10s11;s1s3;s1;s4;s4;s4;s5;s5;s6;s6;s9;s10;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;-5.0624,2.4952,0;-3.8026,3.1377,0;-4.4199,1.2353,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-4.1373,3.5091,0;-4.0851,.8639,0;
Duplicates	DB03145
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03145.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03145.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03145.sdf