CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02762 (3033)

Formula C₁₀H₇N₂O₄P

MW 250.15

InChIKey NQLPTOOPFMPCHQ-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.57798

PSA 113.25

MR 59.1301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.32626

PM7_Total_Energy_ev -3053.39751

PM7_Electronic_Energy_ev -16754.99592

PM7_Dipole_Debye 4.66387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 250.31

PM7_COSMO_Volue_cubic_ang 261.05

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.643081755765898

OPENEYE_Name (2-cyano-8-quinolyl) dihydrogen phosphate

SMILES C(#N)c1ccc2cccc(c2n1)OP(=O)(O)O

Canonical_SMILES N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O

InChI 1/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)

AuxInfo 1/1/N:2,4,6,5,3,1,8,7,10,9,11,12,13,14,15,16,17/E:(13,14,15)/F:2,4,6,5,3,1,8,7,10,9,11,12,14,15,13,16,17/E:(13,14)/rA:24nCCCCCCCCCCNNOOOOPHHHHHHH/rB:;;d2;d3;s2;s1s3;s4s5;d8;d6s9;t1;d7s9;;;;s10;d13s14s15s16;s2;s3;s4;s5;s6;s14;s15;/rC:4.3535,1.4968,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;5.2222,1.9921,0;2.6125,1.5125,0;-.8614,4.2685,0;.5047,4.6345,0;-.4953,2.9025,0;.8707,3.2685,0;.0047,3.7685,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;.2547,5.0675,0;-.9953,2.9025,0;

Duplicates DB02762

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02762.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02762.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02762.sdf

Formula	C₁₀H₇N₂O₄P
MW	250.15
InChIKey	NQLPTOOPFMPCHQ-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.57798
PSA	113.25
MR	59.1301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.32626
PM7_Total_Energy_ev	-3053.39751
PM7_Electronic_Energy_ev	-16754.99592
PM7_Dipole_Debye	4.66387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	250.31
PM7_COSMO_Volue_cubic_ang	261.05
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.643081755765898
OPENEYE_Name	(2-cyano-8-quinolyl) dihydrogen phosphate
SMILES	C(#N)c1ccc2cccc(c2n1)OP(=O)(O)O
Canonical_SMILES	N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O
InChI	1/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
AuxInfo	1/1/N:2,4,6,5,3,1,8,7,10,9,11,12,13,14,15,16,17/E:(13,14,15)/F:2,4,6,5,3,1,8,7,10,9,11,12,14,15,13,16,17/E:(13,14)/rA:24nCCCCCCCCCCNNOOOOPHHHHHHH/rB:;;d2;d3;s2;s1s3;s4s5;d8;d6s9;t1;d7s9;;;;s10;d13s14s15s16;s2;s3;s4;s5;s6;s14;s15;/rC:4.3535,1.4968,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;5.2222,1.9921,0;2.6125,1.5125,0;-.8614,4.2685,0;.5047,4.6345,0;-.4953,2.9025,0;.8707,3.2685,0;.0047,3.7685,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;.2547,5.0675,0;-.9953,2.9025,0;
Duplicates	DB02762
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02762.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02762.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02762.sdf