CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03942_s0 (4238)

Formula C₆H₁₅O₁₃P₃

MW 388.1

InChIKey OICBXEWBKALHHB-KQMMAQGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.3

logP -1.5677

PSA 249.94

MR 66.2201

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -754.52233

PM7_Total_Energy_ev -5313.80198

PM7_Electronic_Energy_ev -34568.13172

PM7_Dipole_Debye 3.30516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 301.15

PM7_COSMO_Volue_cubic_ang 358.16

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -5.7765

PM7_Electronigativity_ev 5.7765

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 4.057880609266691

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{R})-2,3-dihydroxy-4-(phosphonooxymethyl)cyclopentyl] phosphono hydrogen phosphate

SMILES C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O

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

InChI 1/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13,15H

InChI_3D 1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1

AuxInfo 1/1/N:1,6,2,3,4,5,10,11,7,12,13,8,14,15,9,16,18,17,19,20,21,22/E:(9,10,11)(12,13,14)(15,16)/F:1,6,2,3,4,5,10,11,12,13,7,14,15,8,16,9,18,17,19,20,21,22/E:(9,10)(12,13)/rA:37cCCCCCCOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;;;;s4;s5;;;;;;s3;s6;;d7s12s13s18;d8s14s15s19;d9s16s17s19;s1;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;1.1882,2.4666,0;2.6908,5.0631,0;-3.7002,-3.0461,0;.2782,-2.6315,0;-1.6745,2.8406,0;-2.9071,.2411,0;3.0555,3.6967,0;1.3245,4.6985,0;-2.8092,-1.9479,0;-2.6019,-3.9371,0;-.6127,-3.7298,0;-.82,-1.7406,0;1.6891,3.3321,0;-1.711,-2.8388,0;2.19,4.1976,0;-2.7056,-2.9425,0;-.7164,-2.7352,0;.4889,-.1047,0;-.0526,-.4972,0;.7681,.7478,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;.7555,2.717,0;1.621,2.2161,0;-1.521,3.3164,0;-3.3114,.5353,0;3.4888,3.9463,0;.8912,4.4489,0;-3.2658,-1.7441,0;-2.1454,-4.1409,0;-.1561,-3.9336,0;

Duplicates DB03942_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03942_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03942_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03942_s0.sdf

Formula	C₆H₁₅O₁₃P₃
MW	388.1
InChIKey	OICBXEWBKALHHB-KQMMAQGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.3
logP	-1.5677
PSA	249.94
MR	66.2201
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-754.52233
PM7_Total_Energy_ev	-5313.80198
PM7_Electronic_Energy_ev	-34568.13172
PM7_Dipole_Debye	3.30516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	301.15
PM7_COSMO_Volue_cubic_ang	358.16
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-5.7765
PM7_Electronigativity_ev	5.7765
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	4.057880609266691
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{R})-2,3-dihydroxy-4-(phosphonooxymethyl)cyclopentyl] phosphono hydrogen phosphate
SMILES	C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
Canonical_SMILES	O[C@H]1[C@H](C[C@@H]([C@H]1O)COP(=O)(O)O)O[P@@](=O)(OP(=O)(O)O)O
InChI	1/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13,15H
InChI_3D	1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
AuxInfo	1/1/N:1,6,2,3,4,5,10,11,7,12,13,8,14,15,9,16,18,17,19,20,21,22/E:(9,10,11)(12,13,14)(15,16)/F:1,6,2,3,4,5,10,11,12,13,7,14,15,8,16,9,18,17,19,20,21,22/E:(9,10)(12,13)/rA:37cCCCCCCOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;;;;s4;s5;;;;;;s3;s6;;d7s12s13s18;d8s14s15s19;d9s16s17s19;s1;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;1.1882,2.4666,0;2.6908,5.0631,0;-3.7002,-3.0461,0;.2782,-2.6315,0;-1.6745,2.8406,0;-2.9071,.2411,0;3.0555,3.6967,0;1.3245,4.6985,0;-2.8092,-1.9479,0;-2.6019,-3.9371,0;-.6127,-3.7298,0;-.82,-1.7406,0;1.6891,3.3321,0;-1.711,-2.8388,0;2.19,4.1976,0;-2.7056,-2.9425,0;-.7164,-2.7352,0;.4889,-.1047,0;-.0526,-.4972,0;.7681,.7478,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;.7555,2.717,0;1.621,2.2161,0;-1.521,3.3164,0;-3.3114,.5353,0;3.4888,3.9463,0;.8912,4.4489,0;-3.2658,-1.7441,0;-2.1454,-4.1409,0;-.1561,-3.9336,0;
Duplicates	DB03942_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03942_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03942_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03942_s0.sdf