CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194964 (2537627)

Formula C₁₇H₂₆N₂O₆P₂

MW 416.35

InChIKey OJYUENALURAFMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.721

PSA 116.46

MR 106.009

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.56764

PM7_Total_Energy_ev -4936.6207

PM7_Electronic_Energy_ev -40025.39169

PM7_Dipole_Debye 5.65924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 412.21

PM7_COSMO_Volue_cubic_ang 480.04

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.865132877447037

OPENEYE_Name 2,3-bis(diethoxyphosphoryl)-6-methyl-quinoxaline

SMILES c1cc2c(cc1C)nc(c(n2)P(=O)(OCC)OCC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1nc2cc(C)ccc2nc1P(=O)(OCC)OCC)OCC

InChI 1/C17H26N2O6P2/c1-6-22-26(20,23-7-2)16-17(27(21,24-8-3)25-9-4)19-15-12-13(5)10-11-14(15)18-16/h10-12H,6-9H2,1-5H3

InChI_3D 1S/C17H26N2O6P2/c1-6-22-26(20,23-7-2)16-17(27(21,24-8-3)25-9-4)19-15-12-13(5)10-11-14(15)18-16/h10-12H,6-9H2,1-5H3

AuxInfo 1/0/N:10,11,12,13,9,14,15,16,17,1,2,3,4,5,6,7,8,18,19,20,21,22,23,24,25,26,27/E:(1,2)(3,4)(6,7)(8,9)(22,23)(24,25)/rA:53nCCCCCCCCCCCCCCCCCNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;;;;;s10;s11;s12;s13;s5d7;s6d8;;;s14;s15;s16;s17;s7d20s22s23;s8d21s24s25;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.8387,3.1001,0;6.9371,2.0031,0;2.8405,-4.1015,0;6.9387,-3.0039,0;3.3389,2.2342,0;6.0712,1.5029,0;3.3406,-3.2355,0;6.0727,-2.5038,0;2.6012,.5067,0;2.6038,-1.5046,0;4.8396,-.3635,0;4.8409,-.6376,0;3.8392,1.3683,0;5.2053,1.0027,0;3.8407,-2.3696,0;5.2067,-2.0037,0;4.3394,.5024,0;4.3408,-1.5036,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;3.2716,3.3502,0;2.4057,2.85,0;2.5886,3.5331,0;6.6869,2.4361,0;7.1872,1.5702,0;7.37,2.2533,0;2.4075,-3.8515,0;3.2734,-4.3516,0;2.5904,-4.5345,0;7.1887,-2.5709,0;6.6886,-3.4369,0;7.3717,-3.254,0;3.7719,2.4843,0;2.906,1.9841,0;6.3213,1.07,0;5.8211,1.9358,0;3.7735,-3.4856,0;2.9076,-2.9855,0;5.8226,-2.9368,0;6.3228,-2.0708,0;

Duplicates CHEMBL5194964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194964.sdf

Formula	C₁₇H₂₆N₂O₆P₂
MW	416.35
InChIKey	OJYUENALURAFMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.721
PSA	116.46
MR	106.009
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.56764
PM7_Total_Energy_ev	-4936.6207
PM7_Electronic_Energy_ev	-40025.39169
PM7_Dipole_Debye	5.65924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	412.21
PM7_COSMO_Volue_cubic_ang	480.04
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.865132877447037
OPENEYE_Name	2,3-bis(diethoxyphosphoryl)-6-methyl-quinoxaline
SMILES	c1cc2c(cc1C)nc(c(n2)P(=O)(OCC)OCC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1nc2cc(C)ccc2nc1P(=O)(OCC)OCC)OCC
InChI	1/C17H26N2O6P2/c1-6-22-26(20,23-7-2)16-17(27(21,24-8-3)25-9-4)19-15-12-13(5)10-11-14(15)18-16/h10-12H,6-9H2,1-5H3
InChI_3D	1S/C17H26N2O6P2/c1-6-22-26(20,23-7-2)16-17(27(21,24-8-3)25-9-4)19-15-12-13(5)10-11-14(15)18-16/h10-12H,6-9H2,1-5H3
AuxInfo	1/0/N:10,11,12,13,9,14,15,16,17,1,2,3,4,5,6,7,8,18,19,20,21,22,23,24,25,26,27/E:(1,2)(3,4)(6,7)(8,9)(22,23)(24,25)/rA:53nCCCCCCCCCCCCCCCCCNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4;;;;;s10;s11;s12;s13;s5d7;s6d8;;;s14;s15;s16;s17;s7d20s22s23;s8d21s24s25;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.8387,3.1001,0;6.9371,2.0031,0;2.8405,-4.1015,0;6.9387,-3.0039,0;3.3389,2.2342,0;6.0712,1.5029,0;3.3406,-3.2355,0;6.0727,-2.5038,0;2.6012,.5067,0;2.6038,-1.5046,0;4.8396,-.3635,0;4.8409,-.6376,0;3.8392,1.3683,0;5.2053,1.0027,0;3.8407,-2.3696,0;5.2067,-2.0037,0;4.3394,.5024,0;4.3408,-1.5036,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;3.2716,3.3502,0;2.4057,2.85,0;2.5886,3.5331,0;6.6869,2.4361,0;7.1872,1.5702,0;7.37,2.2533,0;2.4075,-3.8515,0;3.2734,-4.3516,0;2.5904,-4.5345,0;7.1887,-2.5709,0;6.6886,-3.4369,0;7.3717,-3.254,0;3.7719,2.4843,0;2.906,1.9841,0;6.3213,1.07,0;5.8211,1.9358,0;3.7735,-3.4856,0;2.9076,-2.9855,0;5.8226,-2.9368,0;6.3228,-2.0708,0;
Duplicates	CHEMBL5194964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194964.sdf