CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01863 (2099)

Formula C₆H₁₆O₁₈P₄

MW 500.08

InChIKey CIPFCGZLFXVXBG-OFNVCSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -5.34

logP -3.3666

PSA 346.74

MR 79.454

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1043.26131

PM7_Total_Energy_ev -6982.6505

PM7_Electronic_Energy_ev -52676.90485

PM7_Dipole_Debye 2.20881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 349.01

PM7_COSMO_Volue_cubic_ang 439.13

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 3.2067184689877797

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{R})-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate

SMILES C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O

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

InChI 1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/f/h9-10,12-13,15-16,18-19H

InChI_3D 1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,13,14,8,15,16,9,17,18,10,19,20,21,22,23,24,25,26,27,28/E:(1,2)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19,20)(22,23)(26,27)/gE:(2,3)/F:1,2,3,4,5,6,11,12,13,14,7,15,16,8,17,18,9,19,20,10,21,22,23,24,25,26,27,28/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/rA:44cCCCCCCOOOOOOOOOOOOOOOOOOPPPPHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;;;;;s1;s2;;;;;;;;;s3;s4;s5;s6;d7s13s14s21;d8s15s16s22;d9s17s18s23;d10s19s20s24;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4077,-2.875,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;-1.4629,-1.1481,0;2.5912,.7997,0;.999,-2.7504,0;2.5323,-1.4663,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.1407,-1.5305,0;2.7627,1.2694,0;1.0853,-3.2429,0;2.4459,-.9738,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0;

Duplicates DB01863

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01863.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01863.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01863.sdf

Formula	C₆H₁₆O₁₈P₄
MW	500.08
InChIKey	CIPFCGZLFXVXBG-OFNVCSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-5.34
logP	-3.3666
PSA	346.74
MR	79.454
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1043.26131
PM7_Total_Energy_ev	-6982.6505
PM7_Electronic_Energy_ev	-52676.90485
PM7_Dipole_Debye	2.20881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	349.01
PM7_COSMO_Volue_cubic_ang	439.13
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	3.2067184689877797
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{R})-2,4-dihydroxy-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
Canonical_SMILES	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O
InChI	1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/f/h9-10,12-13,15-16,18-19H
InChI_3D	1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,13,14,8,15,16,9,17,18,10,19,20,21,22,23,24,25,26,27,28/E:(1,2)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19,20)(22,23)(26,27)/gE:(2,3)/F:1,2,3,4,5,6,11,12,13,14,7,15,16,8,17,18,9,19,20,10,21,22,23,24,25,26,27,28/E:(1,2)(4,5)(7,8)(9,10)(12,13,15,16)(14,17)(18,19)(22,23)(26,27)/rA:44cCCCCCCOOOOOOOOOOOOOOOOOOPPPPHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;;;;;s1;s2;;;;;;;;;s3;s4;s5;s6;d7s13s14s21;d8s15s16s22;d9s17s18s23;d10s19s20s24;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4077,-2.875,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;-1.4629,-1.1481,0;2.5912,.7997,0;.999,-2.7504,0;2.5323,-1.4663,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.1407,-1.5305,0;2.7627,1.2694,0;1.0853,-3.2429,0;2.4459,-.9738,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0;
Duplicates	DB01863
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01863.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01863.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01863.sdf