CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12393 (10154)

Formula C₁₄H₁₅F₃N₃O₆P

MW 409.26

InChIKey WZMQMKNCWDCCMT-OLQUFIRUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.7454

PSA 134.67

MR 91.8068

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.14362

PM7_Total_Energy_ev -5827.68039

PM7_Electronic_Energy_ev -41651.09261

PM7_Dipole_Debye 2.84303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 343.16

PM7_COSMO_Volue_cubic_ang 412.57

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.4081160092807425

OPENEYE_Name [7-morpholino-2,3-dioxo-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]methylphosphonic acid

SMILES c1c(c(cc2c1[nH]c(=O)c(=O)n2CP(=O)(O)O)N3CCOCC3)C(F)(F)F

Canonical_SMILES O=c1[nH]c2cc(c(cc2n(c1=O)CP(=O)(O)O)N1CCOCC1)C(F)(F)F

InChI 1/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)/f/h18,23-24H

InChI_3D 1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)

AuxInfo 1/1/N:9,10,11,12,1,2,13,3,4,5,6,7,8,14,24,25,26,15,17,16,18,19,20,22,23,21,27/E:(1,2)(3,4)(15,16,17)(23,24,25)/F:9,10,11,12,1,2,13,3,4,5,6,7,8,14,24,25,26,15,17,16,18,19,22,23,20,21,27/E:(1,2)(3,4)(15,16,17)(23,24)/rA:42nCCCCCCCCCCCCCCNNNOOOOOOFFFPHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;;;s9;s10;;s3;s4s7;s6s8s13;s5s9s10;d7;d8;;s11s12;;;s14;s14;s14;s13d20s22s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s22;s23;/rC:.8679,.5078,0;.8679,-1.5035,0;;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.3798,-3.3867,0;-3.2494,-1.8854,0;2.6037,-2.5046,0;-1.5181,.8706,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5143,-1.8829,0;4.3394,.5024,0;4.3408,-1.5036,0;3.6036,-3.5047,0;-3.2539,-2.8905,0;1.6036,-3.5045,0;2.6034,-4.5046,0;-2.0156,.0031,0;-1.0206,1.7381,0;-2.3855,1.3681,0;2.6036,-3.5046,0;.8679,1.0078,0;.8677,-2.0035,0;-1.0179,-2.7944,0;-1.3378,-3.3523,0;-2.7012,-.9987,0;-2.058,-.9987,0;-2.0571,-3.7686,0;-2.6991,-3.7714,0;-3.742,-1.971,0;-3.4202,-1.4154,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.5999,1.0067,0;1.3535,-3.9375,0;3.0364,-4.7547,0;

Duplicates DB12393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12393.sdf

Formula	C₁₄H₁₅F₃N₃O₆P
MW	409.26
InChIKey	WZMQMKNCWDCCMT-OLQUFIRUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.7454
PSA	134.67
MR	91.8068
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.14362
PM7_Total_Energy_ev	-5827.68039
PM7_Electronic_Energy_ev	-41651.09261
PM7_Dipole_Debye	2.84303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	343.16
PM7_COSMO_Volue_cubic_ang	412.57
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.4081160092807425
OPENEYE_Name	[7-morpholino-2,3-dioxo-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]methylphosphonic acid
SMILES	c1c(c(cc2c1[nH]c(=O)c(=O)n2CP(=O)(O)O)N3CCOCC3)C(F)(F)F
Canonical_SMILES	O=c1[nH]c2cc(c(cc2n(c1=O)CP(=O)(O)O)N1CCOCC1)C(F)(F)F
InChI	1/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)/f/h18,23-24H
InChI_3D	1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
AuxInfo	1/1/N:9,10,11,12,1,2,13,3,4,5,6,7,8,14,24,25,26,15,17,16,18,19,20,22,23,21,27/E:(1,2)(3,4)(15,16,17)(23,24,25)/F:9,10,11,12,1,2,13,3,4,5,6,7,8,14,24,25,26,15,17,16,18,19,22,23,20,21,27/E:(1,2)(3,4)(15,16,17)(23,24)/rA:42nCCCCCCCCCCCCCCNNNOOOOOOFFFPHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s7;;;s9;s10;;s3;s4s7;s6s8s13;s5s9s10;d7;d8;;s11s12;;;s14;s14;s14;s13d20s22s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s22;s23;/rC:.8679,.5078,0;.8679,-1.5035,0;;1.7358,0,0;0,-1.0057,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.3798,-3.3867,0;-3.2494,-1.8854,0;2.6037,-2.5046,0;-1.5181,.8706,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5143,-1.8829,0;4.3394,.5024,0;4.3408,-1.5036,0;3.6036,-3.5047,0;-3.2539,-2.8905,0;1.6036,-3.5045,0;2.6034,-4.5046,0;-2.0156,.0031,0;-1.0206,1.7381,0;-2.3855,1.3681,0;2.6036,-3.5046,0;.8679,1.0078,0;.8677,-2.0035,0;-1.0179,-2.7944,0;-1.3378,-3.3523,0;-2.7012,-.9987,0;-2.058,-.9987,0;-2.0571,-3.7686,0;-2.6991,-3.7714,0;-3.742,-1.971,0;-3.4202,-1.4154,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.5999,1.0067,0;1.3535,-3.9375,0;3.0364,-4.7547,0;
Duplicates	DB12393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12393.sdf