CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07480 (6929)

Formula C₁₃H₁₄O₈P₂

MW 360.2

InChIKey LGSCVLKUKMBYNC-HBLLTEBHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.2204

PSA 153.14

MR 81.2392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.09601

PM7_Total_Energy_ev -4504.99667

PM7_Electronic_Energy_ev -27575.41026

PM7_Dipole_Debye 1.2831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 342.72

PM7_COSMO_Volue_cubic_ang 372

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.983106033604888

OPENEYE_Name [4-[(4-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate

SMILES c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=O)(O)O

Canonical_SMILES OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O

InChI 1/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)/f/h14-15,17-18H

InChI_3D 1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,17,15,18,19,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,16,17,18,19)(20,21)(22,23)/gE:(1,2)/F:1,2,3,4,5,6,7,8,13,9,10,11,12,16,17,14,18,19,15,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,17,18)(16,19)(20,21)(22,23)/rA:37nCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;;s11;s12;d14s16s17s20;d15s18s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;-1.7321,4.7604,0;1.7321,-6.7604,0;-.366,5.1264,0;-1.366,3.3944,0;.366,-7.1264,0;1.366,-5.3944,0;0,3.7604,0;0,-5.7604,0;-.866,4.2604,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.616,5.5594,0;-1.866,3.3944,0;.616,-7.5594,0;1.866,-5.3944,0;

Duplicates DB07480

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07480.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07480.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07480.sdf

Formula	C₁₃H₁₄O₈P₂
MW	360.2
InChIKey	LGSCVLKUKMBYNC-HBLLTEBHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.2204
PSA	153.14
MR	81.2392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.09601
PM7_Total_Energy_ev	-4504.99667
PM7_Electronic_Energy_ev	-27575.41026
PM7_Dipole_Debye	1.2831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	342.72
PM7_COSMO_Volue_cubic_ang	372
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.983106033604888
OPENEYE_Name	[4-[(4-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
SMILES	c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=O)(O)O
Canonical_SMILES	OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O
InChI	1/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)/f/h14-15,17-18H
InChI_3D	1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,17,15,18,19,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,16,17,18,19)(20,21)(22,23)/gE:(1,2)/F:1,2,3,4,5,6,7,8,13,9,10,11,12,16,17,14,18,19,15,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15,17,18)(16,19)(20,21)(22,23)/rA:37nCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;;;;s11;s12;d14s16s17s20;d15s18s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,-1,0;-1.7321,4.7604,0;1.7321,-6.7604,0;-.366,5.1264,0;-1.366,3.3944,0;.366,-7.1264,0;1.366,-5.3944,0;0,3.7604,0;0,-5.7604,0;-.866,4.2604,0;.866,-6.2604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.616,5.5594,0;-1.866,3.3944,0;.616,-7.5594,0;1.866,-5.3944,0;
Duplicates	DB07480
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07480.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07480.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07480.sdf