CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03154 (3429)

Formula C₁₂H₁₀F₄O₆P₂

MW 388.15

InChIKey VHKBLEYUHBIBNR-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.2938

PSA 134.68

MR 75.8242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.10964

PM7_Total_Energy_ev -5600.36665

PM7_Electronic_Energy_ev -32986.55828

PM7_Dipole_Debye 1.78825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 326.13

PM7_COSMO_Volue_cubic_ang 370.3

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.8150964929091606

OPENEYE_Name [[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid

SMILES c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O

Canonical_SMILES FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F

InChI 1/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,13,15,16,14,17,18,23,24/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,15,16,13,17,18,14,23,24/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14,15,16)(17,18,20,21)(19,22)(23,24)/rA:34nCCCCCCCCCCCCOOOOOOFFFFPPHHHHHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;s9;s10;;;;;;;s11;s11;s12;s12;s11d13s15s16;s12d14s17s18;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;/rC:.8679,-.4978,0;2.6038,-.4989,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3394,1.5081,0;-2.2324,1.1332,0;4.705,2.8743,0;-1.2374,2.8682,0;-2.6024,2.4982,0;5.7055,1.1425,0;6.0712,2.5086,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;-1.7349,2.0007,0;5.2053,2.0084,0;.8677,-.9978,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;-1.4887,3.3004,0;-3.0347,2.2469,0;6.2055,1.1426,0;6.071,3.0086,0;

Duplicates DB03154

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03154.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03154.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03154.sdf

Formula	C₁₂H₁₀F₄O₆P₂
MW	388.15
InChIKey	VHKBLEYUHBIBNR-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.2938
PSA	134.68
MR	75.8242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.10964
PM7_Total_Energy_ev	-5600.36665
PM7_Electronic_Energy_ev	-32986.55828
PM7_Dipole_Debye	1.78825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	326.13
PM7_COSMO_Volue_cubic_ang	370.3
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.8150964929091606
OPENEYE_Name	[[7-[difluoro(phosphono)methyl]-2-naphthyl]-difluoro-methyl]phosphonic acid
SMILES	c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
Canonical_SMILES	FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F
InChI	1/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,13,15,16,14,17,18,23,24/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,15,16,13,17,18,14,23,24/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14,15,16)(17,18,20,21)(19,22)(23,24)/rA:34nCCCCCCCCCCCCOOOOOOFFFFPPHHHHHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;s9;s10;;;;;;;s11;s11;s12;s12;s11d13s15s16;s12d14s17s18;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;/rC:.8679,-.4978,0;2.6038,-.4989,0;;3.4748,.0022,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3394,1.5081,0;-2.2324,1.1332,0;4.705,2.8743,0;-1.2374,2.8682,0;-2.6024,2.4982,0;5.7055,1.1425,0;6.0712,2.5086,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;-1.7349,2.0007,0;5.2053,2.0084,0;.8677,-.9978,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;.8679,2.0135,0;2.5999,2.0124,0;-1.4887,3.3004,0;-3.0347,2.2469,0;6.2055,1.1426,0;6.071,3.0086,0;
Duplicates	DB03154
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03154.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03154.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03154.sdf