CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03525 (3806)

Formula C₉H₁₂NO₄P

MW 229.17

InChIKey NSJSAHCLJYVEDM-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.6542

PSA 88.6

MR 59.0138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.2868

PM7_Total_Energy_ev -2813.33818

PM7_Electronic_Energy_ev -15764.89141

PM7_Dipole_Debye 2.77893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.672

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 232.72

PM7_COSMO_Volue_cubic_ang 243.27

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 7.672

PM7_Energy_Gap_ev 6.849

PM7_Global_Hardness_ev 3.4245

PM7_Global_Softness_ev 0.2920134326179004

PM7_Chemical_Potential_ev -4.2475

PM7_Electronigativity_ev 4.2475

PM7_Back_Donation_Energy_ev -0.856125

PM7_Electrophilicity_ev 2.634144583150825

OPENEYE_Name 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate

SMILES c1cc2c(c(c1)OP(=O)(O)O)NCCC2

Canonical_SMILES OP(=O)(Oc1cccc2c1NCCC2)O

InChI 1/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)

AuxInfo 1/1/N:1,8,2,7,3,9,4,6,5,10,11,12,13,14,15/E:(11,12,13)/F:1,8,2,7,3,9,4,6,5,10,12,13,11,14,15/E:(11,12)/rA:27nCCCCCCCCCNOOOOPHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s5s9;;;;s6;d11s12s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;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;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;2.614,2.0125,0;.2547,5.0675,0;-.9953,2.9025,0;

Duplicates DB03525

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03525.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03525.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03525.sdf

Formula	C₉H₁₂NO₄P
MW	229.17
InChIKey	NSJSAHCLJYVEDM-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.6542
PSA	88.6
MR	59.0138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.2868
PM7_Total_Energy_ev	-2813.33818
PM7_Electronic_Energy_ev	-15764.89141
PM7_Dipole_Debye	2.77893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.672
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	232.72
PM7_COSMO_Volue_cubic_ang	243.27
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	7.672
PM7_Energy_Gap_ev	6.849
PM7_Global_Hardness_ev	3.4245
PM7_Global_Softness_ev	0.2920134326179004
PM7_Chemical_Potential_ev	-4.2475
PM7_Electronigativity_ev	4.2475
PM7_Back_Donation_Energy_ev	-0.856125
PM7_Electrophilicity_ev	2.634144583150825
OPENEYE_Name	1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
SMILES	c1cc2c(c(c1)OP(=O)(O)O)NCCC2
Canonical_SMILES	OP(=O)(Oc1cccc2c1NCCC2)O
InChI	1/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
AuxInfo	1/1/N:1,8,2,7,3,9,4,6,5,10,11,12,13,14,15/E:(11,12,13)/F:1,8,2,7,3,9,4,6,5,10,12,13,11,14,15/E:(11,12)/rA:27nCCCCCCCCCNOOOOPHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;s8;s5s9;;;;s6;d11s12s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;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;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;2.614,2.0125,0;.2547,5.0675,0;-.9953,2.9025,0;
Duplicates	DB03525
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03525.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03525.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03525.sdf