CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186687 (2528556)

Formula C₁₅H₁₁Cl₂N₃O₇P₂

MW 478.12

InChIKey ZFYHQFNAFQQBTC-BUVZZWINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.8679

PSA 189.56

MR 107.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.93738

PM7_Total_Energy_ev -5504.39735

PM7_Electronic_Energy_ev -37904.9044

PM7_Dipole_Debye 3.02949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -2.362

PM7_COSMO_Area_square_ang 406.06

PM7_COSMO_Volue_cubic_ang 456.67

PM7_Electron_Affinity_ev 2.362

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -5.9415

PM7_Electronigativity_ev 5.9415

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 4.931054930856265

OPENEYE_Name [6-[(3,4-dichlorophenyl)carbamoyl]-3-phosphono-quinoxalin-2-yl]phosphonic acid

SMILES c1cc2c(cc1C(=O)Nc3ccc(c(c3)Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O

Canonical_SMILES O=C(c1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C15H11Cl2N3O7P2/c16-9-3-2-8(6-10(9)17)18-13(21)7-1-4-11-12(5-7)20-15(29(25,26)27)14(19-11)28(22,23)24/h1-6H,(H,18,21)(H2,22,23,24)(H2,25,26,27)/f/h18,22-23,25-26H

InChI_3D 1S/C15H11Cl2N3O7P2/c16-9-3-2-8(6-10(9)17)18-13(21)7-1-4-11-12(5-7)20-15(29(25,26)27)14(19-11)28(22,23)24/h1-6H,(H,18,21)(H2,22,23,24)(H2,25,26,27)

AuxInfo 1/1/N:1,3,4,2,5,6,7,10,11,12,8,9,15,13,14,28,29,18,16,17,19,20,22,23,21,24,25,26,27/E:(22,23,24)(25,26,27)/F:1,3,4,2,5,6,7,10,11,12,8,9,15,13,14,28,29,18,16,17,19,22,23,20,24,25,21,26,27/E:(22,23)(25,26)/rA:40nCCCCCCCCCCCCCCCNNNOOOOOOOPPClClHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;s3d6;s4;s6d11;;s13;s7;s8d13;s9d14;s10s15;d15;;;;;;;s13d20s22s23;s14d21s24s25;s11;s12;s1;s2;s3;s4;s5;s6;s18;s22;s23;s24;s25;/rC:;.8679,.5078,0;-1.7292,-4.0082,0;-2.5924,-4.5132,0;.8679,-1.5035,0;-2.6012,-2.5081,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.7292,-3.0082,0;-3.4644,-4.0131,0;-3.4732,-3.008,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8639,-2.5069,0;-1.732,-1.0082,0;5.489,.0117,0;5.4903,-1.0127,0;4.4886,1.7435,0;5.8547,1.3778,0;4.4901,-2.7446,0;5.8562,-2.3788,0;4.9888,.8776,0;4.9902,-1.8787,0;-4.3275,-4.5181,0;-4.3406,-2.5105,0;-.4337,.2487,0;.8679,1.0078,0;-1.2955,-4.2569,0;-2.5902,-5.0132,0;.8677,-2.0035,0;-2.6011,-2.0081,0;-.4305,-2.7563,0;4.7385,2.1766,0;6.2878,1.128,0;4.7401,-3.1777,0;6.2893,-2.1288,0;

Duplicates CHEMBL5186687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186687.sdf

Formula	C₁₅H₁₁Cl₂N₃O₇P₂
MW	478.12
InChIKey	ZFYHQFNAFQQBTC-BUVZZWINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.8679
PSA	189.56
MR	107.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.93738
PM7_Total_Energy_ev	-5504.39735
PM7_Electronic_Energy_ev	-37904.9044
PM7_Dipole_Debye	3.02949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-2.362
PM7_COSMO_Area_square_ang	406.06
PM7_COSMO_Volue_cubic_ang	456.67
PM7_Electron_Affinity_ev	2.362
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-5.9415
PM7_Electronigativity_ev	5.9415
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	4.931054930856265
OPENEYE_Name	[6-[(3,4-dichlorophenyl)carbamoyl]-3-phosphono-quinoxalin-2-yl]phosphonic acid
SMILES	c1cc2c(cc1C(=O)Nc3ccc(c(c3)Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	O=C(c1ccc2c(c1)nc(c(n2)P(=O)(O)O)P(=O)(O)O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C15H11Cl2N3O7P2/c16-9-3-2-8(6-10(9)17)18-13(21)7-1-4-11-12(5-7)20-15(29(25,26)27)14(19-11)28(22,23)24/h1-6H,(H,18,21)(H2,22,23,24)(H2,25,26,27)/f/h18,22-23,25-26H
InChI_3D	1S/C15H11Cl2N3O7P2/c16-9-3-2-8(6-10(9)17)18-13(21)7-1-4-11-12(5-7)20-15(29(25,26)27)14(19-11)28(22,23)24/h1-6H,(H,18,21)(H2,22,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,3,4,2,5,6,7,10,11,12,8,9,15,13,14,28,29,18,16,17,19,20,22,23,21,24,25,26,27/E:(22,23,24)(25,26,27)/F:1,3,4,2,5,6,7,10,11,12,8,9,15,13,14,28,29,18,16,17,19,22,23,20,24,25,21,26,27/E:(22,23)(25,26)/rA:40nCCCCCCCCCCCCCCCNNNOOOOOOOPPClClHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;s3d6;s4;s6d11;;s13;s7;s8d13;s9d14;s10s15;d15;;;;;;;s13d20s22s23;s14d21s24s25;s11;s12;s1;s2;s3;s4;s5;s6;s18;s22;s23;s24;s25;/rC:;.8679,.5078,0;-1.7292,-4.0082,0;-2.5924,-4.5132,0;.8679,-1.5035,0;-2.6012,-2.5081,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-1.7292,-3.0082,0;-3.4644,-4.0131,0;-3.4732,-3.008,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8639,-2.5069,0;-1.732,-1.0082,0;5.489,.0117,0;5.4903,-1.0127,0;4.4886,1.7435,0;5.8547,1.3778,0;4.4901,-2.7446,0;5.8562,-2.3788,0;4.9888,.8776,0;4.9902,-1.8787,0;-4.3275,-4.5181,0;-4.3406,-2.5105,0;-.4337,.2487,0;.8679,1.0078,0;-1.2955,-4.2569,0;-2.5902,-5.0132,0;.8677,-2.0035,0;-2.6011,-2.0081,0;-.4305,-2.7563,0;4.7385,2.1766,0;6.2878,1.128,0;4.7401,-3.1777,0;6.2893,-2.1288,0;
Duplicates	CHEMBL5186687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186687.sdf