CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03961_s0 (4255)

Formula C₅H₁₂O₉P₂

MW 278.09

InChIKey SFRQRNJMIIUYDI-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.6375

PSA 162.37

MR 49.3022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.18971

PM7_Total_Energy_ev -3790.27135

PM7_Electronic_Energy_ev -21722.72616

PM7_Dipole_Debye 5.73636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 226.22

PM7_COSMO_Volue_cubic_ang 259.03

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.5345

PM7_Electronigativity_ev 5.5345

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 3.683787161755863

OPENEYE_Name (2~{R},4~{S},6~{S},7~{R})-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocan-7-ol

SMILES C1C(C(OP(=O)(OP(=O)(O1)O)O)(C)CO)O

Canonical_SMILES OC[C@]1(C)O[P@](=O)(O)O[P@@](=O)(OC[C@H]1O)O

InChI 1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1

AuxInfo 1/1/N:4,1,5,2,3,12,11,6,13,7,14,8,9,10,15,16/E:(8,9)(10,11)/F:4,1,5,2,3,12,11,13,6,14,7,8,9,10,15,16/rA:28cCCCCCOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s2;s3;s3;;;s1;s3;;s2;s5;;;d6s8s10s13;d7s9s10s14;s1;s1;s2;s4;s4;s4;s5;s5;s11;s12;s13;s14;/rC:;1.005,0,0;1.7158,-.7106,0;2.5959,.802,0;3.403,-1.1751,0;-1.2222,-2.5808,0;1.8621,-2.9241,0;-.7158,-.7106,0;1.7055,-1.7105,0;-.0101,-2.4262,0;.552,1.6903,0;4.3672,-1.4405,0;-1.6859,-1.4536,0;.7372,-3.3924,0;-.7208,-1.7156,0;.9949,-2.4262,0;-.4324,.2511,0;.13,.4828,0;1.438,.25,0;3.028,.5506,0;2.1637,1.0535,0;2.8473,1.2342,0;3.5357,-.693,0;3.2703,-1.6571,0;.9055,2.0439,0;4.7231,-1.0893,0;-2.0406,-1.806,0;1.0912,-3.7456,0;

Duplicates DB03961_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03961_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03961_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03961_s0.sdf

Formula	C₅H₁₂O₉P₂
MW	278.09
InChIKey	SFRQRNJMIIUYDI-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.6375
PSA	162.37
MR	49.3022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.18971
PM7_Total_Energy_ev	-3790.27135
PM7_Electronic_Energy_ev	-21722.72616
PM7_Dipole_Debye	5.73636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	226.22
PM7_COSMO_Volue_cubic_ang	259.03
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.5345
PM7_Electronigativity_ev	5.5345
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	3.683787161755863
OPENEYE_Name	(2~{R},4~{S},6~{S},7~{R})-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocan-7-ol
SMILES	C1C(C(OP(=O)(OP(=O)(O1)O)O)(C)CO)O
Canonical_SMILES	OC[C@]1(C)O[P@](=O)(O)O[P@@](=O)(OC[C@H]1O)O
InChI	1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1
AuxInfo	1/1/N:4,1,5,2,3,12,11,6,13,7,14,8,9,10,15,16/E:(8,9)(10,11)/F:4,1,5,2,3,12,11,13,6,14,7,8,9,10,15,16/rA:28cCCCCCOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s2;s3;s3;;;s1;s3;;s2;s5;;;d6s8s10s13;d7s9s10s14;s1;s1;s2;s4;s4;s4;s5;s5;s11;s12;s13;s14;/rC:;1.005,0,0;1.7158,-.7106,0;2.5959,.802,0;3.403,-1.1751,0;-1.2222,-2.5808,0;1.8621,-2.9241,0;-.7158,-.7106,0;1.7055,-1.7105,0;-.0101,-2.4262,0;.552,1.6903,0;4.3672,-1.4405,0;-1.6859,-1.4536,0;.7372,-3.3924,0;-.7208,-1.7156,0;.9949,-2.4262,0;-.4324,.2511,0;.13,.4828,0;1.438,.25,0;3.028,.5506,0;2.1637,1.0535,0;2.8473,1.2342,0;3.5357,-.693,0;3.2703,-1.6571,0;.9055,2.0439,0;4.7231,-1.0893,0;-2.0406,-1.806,0;1.0912,-3.7456,0;
Duplicates	DB03961_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03961_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03961_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03961_s0.sdf