CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12937 (10702)

Formula C₁₅H₁₁O₁₀P

MW 382.22

InChIKey UWJBYNLLMAPJMM-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.07

logP 1.7539

PSA 187.7

MR 88.6841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.52153

PM7_Total_Energy_ev -5121.62031

PM7_Electronic_Energy_ev -34583.47836

PM7_Dipole_Debye 2.68506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 341.18

PM7_COSMO_Volue_cubic_ang 373.71

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.1832641775724917

OPENEYE_Name [2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenyl] dihydrogen phosphate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)OP(=O)(O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OP(=O)(O)O)O

InChI 1/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)

AuxInfo 1/1/N:1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,20,19,21,16,22,17,23,24,18,25,26/E:(21,22,23)/F:1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,20,19,21,16,22,23,24,17,18,25,26/E:(21,22)/rA:37nCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;s8s13;s9;s11;s12;s15;;;s10;d17s23s24s25;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;7.6015,-1.3817,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;8.6024,-.3826,0;6.6024,-.3808,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;8.852,-.8158,0;6.352,-.8136,0;

Duplicates DB12937

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12937.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12937.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12937.sdf

Formula	C₁₅H₁₁O₁₀P
MW	382.22
InChIKey	UWJBYNLLMAPJMM-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.07
logP	1.7539
PSA	187.7
MR	88.6841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.52153
PM7_Total_Energy_ev	-5121.62031
PM7_Electronic_Energy_ev	-34583.47836
PM7_Dipole_Debye	2.68506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	341.18
PM7_COSMO_Volue_cubic_ang	373.71
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.1832641775724917
OPENEYE_Name	[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenyl] dihydrogen phosphate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)OP(=O)(O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OP(=O)(O)O)O
InChI	1/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C15H11O10P/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H2,21,22,23)
AuxInfo	1/1/N:1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,20,19,21,16,22,17,23,24,18,25,26/E:(21,22,23)/F:1,2,3,5,4,6,11,9,12,10,8,7,14,15,13,20,19,21,16,22,23,24,17,18,25,26/E:(21,22)/rA:37nCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;s8s13;s9;s11;s12;s15;;;s10;d17s23s24s25;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;7.6015,-1.3817,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;8.6024,-.3826,0;6.6024,-.3808,0;7.6033,.6183,0;7.6024,-.3817,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;8.852,-.8158,0;6.352,-.8136,0;
Duplicates	DB12937
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12937.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12937.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12937.sdf