CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08397 (7998)

Formula C₁₂H₉F₂O₅P

MW 302.17

InChIKey NKGNOWNPXBURRW-PEXXNLCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.765

PSA 104.64

MR 66.8454

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.05976

PM7_Total_Energy_ev -4181.86039

PM7_Electronic_Energy_ev -23402.59552

PM7_Dipole_Debye 0.36415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 277.43

PM7_COSMO_Volue_cubic_ang 305.18

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.522

PM7_Electronigativity_ev 5.522

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.9467362153766503

OPENEYE_Name 6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F

InChI 1/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)/f/h15,17-18H

InChI_3D 1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,10,11,12,18,19,13,15,14,16,17,20/E:(13,14)(15,16)(17,18,19)/F:1,3,2,4,5,6,7,8,9,10,11,12,18,19,15,13,16,17,14,20/E:(13,14)(17,18)/rA:29nCCCCCCCCCCCCOOOOOFFPHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;s10;d11;;s11;;;s12;s12;s12d14s16s17;s1;s2;s3;s4;s5;s6;s15;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;-1.732,-.0025,0;4.705,2.8743,0;-.8639,-1.5012,0;5.7055,1.1425,0;6.0712,2.5086,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;6.2055,1.1426,0;6.071,3.0086,0;

Duplicates DB08397

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08397.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08397.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08397.sdf

Formula	C₁₂H₉F₂O₅P
MW	302.17
InChIKey	NKGNOWNPXBURRW-PEXXNLCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.765
PSA	104.64
MR	66.8454
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.05976
PM7_Total_Energy_ev	-4181.86039
PM7_Electronic_Energy_ev	-23402.59552
PM7_Dipole_Debye	0.36415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	277.43
PM7_COSMO_Volue_cubic_ang	305.18
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.522
PM7_Electronigativity_ev	5.522
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.9467362153766503
OPENEYE_Name	6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F
InChI	1/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)/f/h15,17-18H
InChI_3D	1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,10,11,12,18,19,13,15,14,16,17,20/E:(13,14)(15,16)(17,18,19)/F:1,3,2,4,5,6,7,8,9,10,11,12,18,19,15,13,16,17,14,20/E:(13,14)(17,18)/rA:29nCCCCCCCCCCCCOOOOOFFPHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;s10;d11;;s11;;;s12;s12;s12d14s16s17;s1;s2;s3;s4;s5;s6;s15;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;-1.732,-.0025,0;4.705,2.8743,0;-.8639,-1.5012,0;5.7055,1.1425,0;6.0712,2.5086,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;6.2055,1.1426,0;6.071,3.0086,0;
Duplicates	DB08397
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08397.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08397.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08397.sdf