CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04768 (5100)

Formula C₁₄H₂₁N₄O₇P₂

MW 419.29

InChIKey ZHKSTKOYQKNDSJ-RXMBYQLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.94

logP 1.3614

PSA 188.59

MR 97.2018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.83127

PM7_Total_Energy_ev -5165.35864

PM7_Electronic_Energy_ev -40888.72479

PM7_Dipole_Debye 14.04295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -4.822

PM7_COSMO_Area_square_ang 360.69

PM7_COSMO_Volue_cubic_ang 446.25

PM7_Electron_Affinity_ev 4.822

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -8.278

PM7_Electronigativity_ev 8.278

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 9.913958912037037

OPENEYE_Name 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate

SMILES c1cc(c([n+](c1)Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O

Canonical_SMILES Cc1ncc(c(n1)N)C[n+]1cccc(c1C)CCO[P@](=O)(OP(=O)(O)O)O

InChI 1/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1/fC14H21N4O7P2/h19-20,22H,15H2/q+1

InChI_3D 1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1

AuxInfo 1/2/N:10,11,1,2,12,4,14,3,13,7,9,5,6,8,18,15,16,17,19,21,22,20,23,24,25,26,27/E:(19,20,21)(22,23)/F:10,11,1,2,12,4,14,3,13,7,9,5,6,8,18,15,16,17,21,22,19,23,20,24,25,26,27/E:(19,20)/CRV:18+1,20-1/rA:48cCCCCCCCCCCCCCCNNN+NOOOOOOOPPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;d5;s6;;s7;s9;s5;s6;s12;s3d9;d8s9;d4s7s13;s8;;;;;;s14;;d19s21s22s25;d20s23s24s25;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s21;s22;s23;/rC:-.8675,.4975,0;;.8697,4.5142,0;-.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;.8675,1.5027,0;-.8653,4.5116,0;.0003,6.0153,0;2.3856,2.3732,0;-.004,7.0153,0;1.7328,-.0038,0;0,3.0104,0;2.5981,-.505,0;.8742,5.5191,0;-.8695,5.5116,0;0,2.0104,0;-1.7307,4.0104,0;2.8249,-4.1034,0;4.83,-.6422,0;2.4609,-2.7369,0;4.1915,-3.7394,0;5.194,-2.0088,0;3.4634,-1.0063,0;3.8274,-2.3728,0;3.3262,-3.2381,0;4.3287,-1.5075,0;-1.3001,.2469,0;0,-.5,0;1.3024,4.2635,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.496,7.0175,0;-.0061,7.5153,0;-.504,7.0132,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.164,4.2598,0;-1.73,3.5104,0;2.0275,-2.9862,0;4.6249,-3.49,0;5.6274,-1.7594,0;

Duplicates DB04768

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04768.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04768.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04768.sdf

Formula	C₁₄H₂₁N₄O₇P₂
MW	419.29
InChIKey	ZHKSTKOYQKNDSJ-RXMBYQLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.94
logP	1.3614
PSA	188.59
MR	97.2018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.83127
PM7_Total_Energy_ev	-5165.35864
PM7_Electronic_Energy_ev	-40888.72479
PM7_Dipole_Debye	14.04295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-4.822
PM7_COSMO_Area_square_ang	360.69
PM7_COSMO_Volue_cubic_ang	446.25
PM7_Electron_Affinity_ev	4.822
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-8.278
PM7_Electronigativity_ev	8.278
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	9.913958912037037
OPENEYE_Name	2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate
SMILES	c1cc(c([n+](c1)Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O
Canonical_SMILES	Cc1ncc(c(n1)N)C[n+]1cccc(c1C)CCO[P@](=O)(OP(=O)(O)O)O
InChI	1/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1/fC14H21N4O7P2/h19-20,22H,15H2/q+1
InChI_3D	1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
AuxInfo	1/2/N:10,11,1,2,12,4,14,3,13,7,9,5,6,8,18,15,16,17,19,21,22,20,23,24,25,26,27/E:(19,20,21)(22,23)/F:10,11,1,2,12,4,14,3,13,7,9,5,6,8,18,15,16,17,21,22,19,23,20,24,25,26,27/E:(19,20)/CRV:18+1,20-1/rA:48cCCCCCCCCCCCCCCNNN+NOOOOOOOPPHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;d5;s6;;s7;s9;s5;s6;s12;s3d9;d8s9;d4s7s13;s8;;;;;;s14;;d19s21s22s25;d20s23s24s25;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s21;s22;s23;/rC:-.8675,.4975,0;;.8697,4.5142,0;-.8675,1.5027,0;.8675,.4975,0;0,4.0104,0;.8675,1.5027,0;-.8653,4.5116,0;.0003,6.0153,0;2.3856,2.3732,0;-.004,7.0153,0;1.7328,-.0038,0;0,3.0104,0;2.5981,-.505,0;.8742,5.5191,0;-.8695,5.5116,0;0,2.0104,0;-1.7307,4.0104,0;2.8249,-4.1034,0;4.83,-.6422,0;2.4609,-2.7369,0;4.1915,-3.7394,0;5.194,-2.0088,0;3.4634,-1.0063,0;3.8274,-2.3728,0;3.3262,-3.2381,0;4.3287,-1.5075,0;-1.3001,.2469,0;0,-.5,0;1.3024,4.2635,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.496,7.0175,0;-.0061,7.5153,0;-.504,7.0132,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.164,4.2598,0;-1.73,3.5104,0;2.0275,-2.9862,0;4.6249,-3.49,0;5.6274,-1.7594,0;
Duplicates	DB04768
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04768.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04768.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04768.sdf