CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07748 (7229)

Formula C₉H₁₁F₃NO₇PS

MW 365.22

InChIKey JDDKDMFCTOZVCJ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.4445

PSA 140.35

MR 65.8998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.68048

PM7_Total_Energy_ev -5259.93697

PM7_Electronic_Energy_ev -30195.85215

PM7_Dipole_Debye 4.871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 320.92

PM7_COSMO_Volue_cubic_ang 344.31

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 3.250767310397057

OPENEYE_Name 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl dihydrogen phosphate

SMILES c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O

Canonical_SMILES FC(Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)(F)F

InChI 1/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,18,19,20,10,11,14,15,12,13,17,16,21,22/E:(1,2)(3,4)(10,11,12)(14,15,16)(17,18)/F:1,2,3,4,7,8,5,6,9,18,19,20,10,14,15,11,12,13,17,16,21,22/E:(1,2)(3,4)(10,11,12)(14,15)(17,18)/CRV:22.6/rA:33nCCCCCCCCCNOOOOOOOFFFPSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s7;;;;;;s5s9;s8;s9;s9;s9;d11s14s15s17;s6s10d12d13;s1;s2;s3;s4;s7;s7;s8;s8;s10;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;1.7321,5.0104,0;.866,-2.25,0;0,4.0104,0;4.3301,6.5104,0;-1,3.0104,0;1,3.0104,0;3.9641,5.1444,0;2.9641,6.8764,0;0,-1.75,0;2.5981,5.5104,0;1.366,-1.384,0;.366,-3.116,0;1.7321,-2.75,0;3.4641,6.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-.433,4.2604,0;4.4641,5.1444,0;2.4641,6.8764,0;

Duplicates DB07748

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07748.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07748.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07748.sdf

Formula	C₉H₁₁F₃NO₇PS
MW	365.22
InChIKey	JDDKDMFCTOZVCJ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.4445
PSA	140.35
MR	65.8998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.68048
PM7_Total_Energy_ev	-5259.93697
PM7_Electronic_Energy_ev	-30195.85215
PM7_Dipole_Debye	4.871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	320.92
PM7_COSMO_Volue_cubic_ang	344.31
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	3.250767310397057
OPENEYE_Name	2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl dihydrogen phosphate
SMILES	c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O
Canonical_SMILES	FC(Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)(F)F
InChI	1/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,18,19,20,10,11,14,15,12,13,17,16,21,22/E:(1,2)(3,4)(10,11,12)(14,15,16)(17,18)/F:1,2,3,4,7,8,5,6,9,18,19,20,10,14,15,11,12,13,17,16,21,22/E:(1,2)(3,4)(10,11,12)(14,15)(17,18)/CRV:22.6/rA:33nCCCCCCCCCNOOOOOOOFFFPSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s7;;;;;;s5s9;s8;s9;s9;s9;d11s14s15s17;s6s10d12d13;s1;s2;s3;s4;s7;s7;s8;s8;s10;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;1.7321,5.0104,0;.866,-2.25,0;0,4.0104,0;4.3301,6.5104,0;-1,3.0104,0;1,3.0104,0;3.9641,5.1444,0;2.9641,6.8764,0;0,-1.75,0;2.5981,5.5104,0;1.366,-1.384,0;.366,-3.116,0;1.7321,-2.75,0;3.4641,6.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;1.4821,5.4434,0;1.9821,4.5774,0;-.433,4.2604,0;4.4641,5.1444,0;2.4641,6.8764,0;
Duplicates	DB07748
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07748.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07748.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07748.sdf