CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02592 (2868)

Formula C₈H₁₅O₈P

MW 270.18

InChIKey BKLICLLAHMTUPK-BEMGTGKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.2

logP -1.8884

PSA 165.33

MR 54.7383

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.43035

PM7_Total_Energy_ev -3726.72506

PM7_Electronic_Energy_ev -22316.60582

PM7_Dipole_Debye 1.84814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 255.03

PM7_COSMO_Volue_cubic_ang 285.65

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 10.025

PM7_Global_Hardness_ev 5.0125

PM7_Global_Softness_ev 0.19950124688279303

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.253125

PM7_Electrophilicity_ev 2.3740411221945137

OPENEYE_Name (1~{S},3~{R},4~{R},5~{S})-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexanecarboxylic acid

SMILES C(=O)(C1(CC(C(C(C1)O)O)CP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CP(=O)(O)O)C[C@@](C[C@H]1O)(O)C(=O)O

InChI 1/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/f/h11,14-15H

InChI_3D 1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1

AuxInfo 1/1/N:2,3,8,4,5,6,1,7,12,13,9,11,14,10,15,16,17/E:(11,12)(14,15,16)/F:2,3,8,4,5,6,1,7,12,13,11,9,14,15,16,10,17/E:(14,15)/rA:32cCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s3;s4;d1;;s1;s5;s6;s7;;;s8d10s15s16;s2;s2;s3;s3;s4;s5;s6;s8;s8;s11;s12;s13;s14;s15;s16;/rC:-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.4629,-1.1481,0;-.7873,4.2891,0;-.8627,-2.4287,0;-2.112,3.1732,0;2.5912,.7997,0;1.1236,-1.3417,0;1.1275,3.3488,0;-2.7434,-1.7483,0;-2.1433,-3.0288,0;-1.8031,-2.0885,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.4341,3.5556,0;2.9122,.4164,0;.9521,-1.8113,0;.9574,3.8189,0;-3.1258,-2.0704,0;-1.8211,-3.4112,0;

Duplicates DB02592

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02592.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02592.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02592.sdf

Formula	C₈H₁₅O₈P
MW	270.18
InChIKey	BKLICLLAHMTUPK-BEMGTGKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.2
logP	-1.8884
PSA	165.33
MR	54.7383
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.43035
PM7_Total_Energy_ev	-3726.72506
PM7_Electronic_Energy_ev	-22316.60582
PM7_Dipole_Debye	1.84814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	255.03
PM7_COSMO_Volue_cubic_ang	285.65
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	10.025
PM7_Global_Hardness_ev	5.0125
PM7_Global_Softness_ev	0.19950124688279303
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.253125
PM7_Electrophilicity_ev	2.3740411221945137
OPENEYE_Name	(1~{S},3~{R},4~{R},5~{S})-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexanecarboxylic acid
SMILES	C(=O)(C1(CC(C(C(C1)O)O)CP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CP(=O)(O)O)C[C@@](C[C@H]1O)(O)C(=O)O
InChI	1/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/f/h11,14-15H
InChI_3D	1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1
AuxInfo	1/1/N:2,3,8,4,5,6,1,7,12,13,9,11,14,10,15,16,17/E:(11,12)(14,15,16)/F:2,3,8,4,5,6,1,7,12,13,11,9,14,15,16,10,17/E:(14,15)/rA:32cCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s3;s4;d1;;s1;s5;s6;s7;;;s8d10s15s16;s2;s2;s3;s3;s4;s5;s6;s8;s8;s11;s12;s13;s14;s15;s16;/rC:-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.4629,-1.1481,0;-.7873,4.2891,0;-.8627,-2.4287,0;-2.112,3.1732,0;2.5912,.7997,0;1.1236,-1.3417,0;1.1275,3.3488,0;-2.7434,-1.7483,0;-2.1433,-3.0288,0;-1.8031,-2.0885,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-.9927,-1.3182,0;-1.933,-.978,0;-2.4341,3.5556,0;2.9122,.4164,0;.9521,-1.8113,0;.9574,3.8189,0;-3.1258,-2.0704,0;-1.8211,-3.4112,0;
Duplicates	DB02592
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02592.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02592.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02592.sdf