CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15183_s0 (12286)

Formula C₂₂H₂₁N₄O₆P

MW 468.41

InChIKey JQONJQKKVAHONF-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.4241

PSA 154.62

MR 120.234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.90073

PM7_Total_Energy_ev -5676.69368

PM7_Electronic_Energy_ev -45195.30568

PM7_Dipole_Debye 15.54953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -2.359

PM7_COSMO_Area_square_ang 459.6

PM7_COSMO_Volue_cubic_ang 511.18

PM7_Electron_Affinity_ev 2.359

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 6.023

PM7_Global_Hardness_ev 3.0115

PM7_Global_Softness_ev 0.3320604349991699

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -0.752875

PM7_Electrophilicity_ev 4.788688402789307

OPENEYE_Name [2-amino-3-[3-[[4-(2-pyridyloxymethyl)phenyl]methyl]isoxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

SMILES c1ccnc(c1)OCc2ccc(cc2)Cc3cc(on3)c4ccc[n+](c4N)COP(=O)([O-])O

Canonical_SMILES Nc1[n+](cccc1c1onc(c1)Cc1ccc(cc1)COc1ccccn1)COP(=O)(O)O

InChI 1/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)/f/h23,27H

InChI_3D 1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)/p+1

AuxInfo 1/5/N:1,2,3,4,9,5,6,7,8,11,12,20,10,21,22,14,15,17,13,16,18,19,26,23,24,25,27,28,30,31,32,29,33/E:(6,7)(8,9)(27,28,29)/F:1,2,3,4,9,5,6,7,8,11,12,20,10,21,22,14,15,17,13,16,18,19,26,23,24,25,30,27,28,31,32,29,33/E:(6,7)(8,9)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+NO-OOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3;s4;s5d6;s7d8;d10s13;s10;d9;d13;s14s17;s15;;d11s18;d17;d12s19s22;s19;;;s16s24;;s18s21;s22;s27d28s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s26;s26;s30;/rC:;-.8675,.4975,0;-.9151,11.0655,0;-.3249,10.2583,0;2.6129,5.5105,0;.8779,5.5156,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;.9435,8.6006,0;-.8675,1.5027,0;-.5064,11.9839,0;.67,10.36,0;1.7468,6.0105,0;1.7409,4.0001,0;1.2567,9.5502,0;1.7527,8.0105,0;.8675,1.5027,0;1.0787,11.2784,0;1.7498,7.0105,0;1.7379,3.0001,0;.8992,13.0085,0;0,2.0104,0;2.5655,8.5959,0;.4926,12.095,0;2.0735,11.3801,0;.7989,15.2424,0;2.6261,14.4291,0;2.2571,9.5519,0;2.1191,15.7493,0;1.735,2.0001,0;1.3059,13.9221,0;1.7125,14.8357,0;0,-.5,0;-1.3001,.2469,0;-1.4123,11.0125,0;-.5282,9.8015,0;3.0462,5.7598,0;.446,5.7675,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;.4675,8.4475,0;-1.3012,1.7514,0;-.8015,12.3875,0;1.2498,7.012,0;2.2498,7.009,0;2.2379,2.9987,0;1.2379,3.0016,0;.4424,13.2119,0;1.356,12.8052,0;2.2782,11.8363,0;2.3663,10.9747,0;1.8252,16.1538,0;

Duplicates DB15183_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15183_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15183_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15183_s0.sdf

Formula	C₂₂H₂₁N₄O₆P
MW	468.41
InChIKey	JQONJQKKVAHONF-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.4241
PSA	154.62
MR	120.234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.90073
PM7_Total_Energy_ev	-5676.69368
PM7_Electronic_Energy_ev	-45195.30568
PM7_Dipole_Debye	15.54953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-2.359
PM7_COSMO_Area_square_ang	459.6
PM7_COSMO_Volue_cubic_ang	511.18
PM7_Electron_Affinity_ev	2.359
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	6.023
PM7_Global_Hardness_ev	3.0115
PM7_Global_Softness_ev	0.3320604349991699
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-0.752875
PM7_Electrophilicity_ev	4.788688402789307
OPENEYE_Name	[2-amino-3-[3-[[4-(2-pyridyloxymethyl)phenyl]methyl]isoxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILES	c1ccnc(c1)OCc2ccc(cc2)Cc3cc(on3)c4ccc[n+](c4N)COP(=O)([O-])O
Canonical_SMILES	Nc1[n+](cccc1c1onc(c1)Cc1ccc(cc1)COc1ccccn1)COP(=O)(O)O
InChI	1/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)/f/h23,27H
InChI_3D	1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)/p+1
AuxInfo	1/5/N:1,2,3,4,9,5,6,7,8,11,12,20,10,21,22,14,15,17,13,16,18,19,26,23,24,25,27,28,30,31,32,29,33/E:(6,7)(8,9)(27,28,29)/F:1,2,3,4,9,5,6,7,8,11,12,20,10,21,22,14,15,17,13,16,18,19,26,23,24,25,30,27,28,31,32,29,33/E:(6,7)(8,9)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+NO-OOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3;s4;s5d6;s7d8;d10s13;s10;d9;d13;s14s17;s15;;d11s18;d17;d12s19s22;s19;;;s16s24;;s18s21;s22;s27d28s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s26;s26;s30;/rC:;-.8675,.4975,0;-.9151,11.0655,0;-.3249,10.2583,0;2.6129,5.5105,0;.8779,5.5156,0;2.6099,4.5053,0;.8749,4.5104,0;.8675,.4975,0;.9435,8.6006,0;-.8675,1.5027,0;-.5064,11.9839,0;.67,10.36,0;1.7468,6.0105,0;1.7409,4.0001,0;1.2567,9.5502,0;1.7527,8.0105,0;.8675,1.5027,0;1.0787,11.2784,0;1.7498,7.0105,0;1.7379,3.0001,0;.8992,13.0085,0;0,2.0104,0;2.5655,8.5959,0;.4926,12.095,0;2.0735,11.3801,0;.7989,15.2424,0;2.6261,14.4291,0;2.2571,9.5519,0;2.1191,15.7493,0;1.735,2.0001,0;1.3059,13.9221,0;1.7125,14.8357,0;0,-.5,0;-1.3001,.2469,0;-1.4123,11.0125,0;-.5282,9.8015,0;3.0462,5.7598,0;.446,5.7675,0;3.0429,4.2553,0;.4404,4.263,0;1.3001,.2469,0;.4675,8.4475,0;-1.3012,1.7514,0;-.8015,12.3875,0;1.2498,7.012,0;2.2498,7.009,0;2.2379,2.9987,0;1.2379,3.0016,0;.4424,13.2119,0;1.356,12.8052,0;2.2782,11.8363,0;2.3663,10.9747,0;1.8252,16.1538,0;
Duplicates	DB15183_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15183_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15183_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15183_s0.sdf