CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02480_s0 (2752)

Formula C₅H₁₃BrO₈P₂

MW 343

InChIKey YKAYCWPQDPILSA-NMEJLEAANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.7487

PSA 153.14

MR 58.2012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.68953

PM7_Total_Energy_ev -3731.60058

PM7_Electronic_Energy_ev -20768.99349

PM7_Dipole_Debye 3.17696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 257.33

PM7_COSMO_Volue_cubic_ang 299.9

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.7125

PM7_Electronigativity_ev 5.7125

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 4.049219040823924

OPENEYE_Name [(3~{S})-4-bromo-3-hydroxy-3-methyl-butyl] phosphono hydrogen phosphate

SMILES CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O

Canonical_SMILES BrC[C@](CCO[P@@](=O)(OP(=O)(O)O)O)(O)C

InChI 1/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/f/h8-9,11H

InChI_3D 1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,16,8,6,9,10,7,11,12,13,14,15/E:(8,9,10)(11,12)/F:1,2,3,4,5,16,8,9,10,6,11,7,12,13,14,15/E:(8,9)/rA:29cCCCCCOOOOOOOOPPBrHHHHHHHHHHHHH/rB:;s2;;s1s2s4;;;s5;;;;s3;;d6s9s10s13;d7s11s12s13;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;/rC:;0,2,0;0,3,0;1,1,0;0,1,0;3,5,0;-1,5,0;-1,1,0;2,4,0;2,6,0;0,6,0;0,4,0;1,5,0;2,5,0;0,5,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;1,.5,0;1,1.5,0;-1.25,.567,0;2.433,3.75,0;1.567,6.25,0;-.433,6.25,0;

Duplicates DB02480_s0;DB04170

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02480_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02480_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02480_s0.sdf

Formula	C₅H₁₃BrO₈P₂
MW	343
InChIKey	YKAYCWPQDPILSA-NMEJLEAANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.7487
PSA	153.14
MR	58.2012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.68953
PM7_Total_Energy_ev	-3731.60058
PM7_Electronic_Energy_ev	-20768.99349
PM7_Dipole_Debye	3.17696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	257.33
PM7_COSMO_Volue_cubic_ang	299.9
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.7125
PM7_Electronigativity_ev	5.7125
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	4.049219040823924
OPENEYE_Name	[(3~{S})-4-bromo-3-hydroxy-3-methyl-butyl] phosphono hydrogen phosphate
SMILES	CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O
Canonical_SMILES	BrC[C@](CCO[P@@](=O)(OP(=O)(O)O)O)(O)C
InChI	1/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/f/h8-9,11H
InChI_3D	1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,16,8,6,9,10,7,11,12,13,14,15/E:(8,9,10)(11,12)/F:1,2,3,4,5,16,8,9,10,6,11,7,12,13,14,15/E:(8,9)/rA:29cCCCCCOOOOOOOOPPBrHHHHHHHHHHHHH/rB:;s2;;s1s2s4;;;s5;;;;s3;;d6s9s10s13;d7s11s12s13;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;/rC:;0,2,0;0,3,0;1,1,0;0,1,0;3,5,0;-1,5,0;-1,1,0;2,4,0;2,6,0;0,6,0;0,4,0;1,5,0;2,5,0;0,5,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;1,.5,0;1,1.5,0;-1.25,.567,0;2.433,3.75,0;1.567,6.25,0;-.433,6.25,0;
Duplicates	DB02480_s0;DB04170
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02480_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02480_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02480_s0.sdf