CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02635_p7 (2914)

Formula C₁₄H₂₁N₂O₇P

MW 360.3

InChIKey GZZDWFDWHXPWJK-VLQDHPFPNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP 0.2676

PSA 163.6

MR 87.9033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.1389

PM7_Total_Energy_ev -4622.06506

PM7_Electronic_Energy_ev -35684.46933

PM7_Dipole_Debye 9.4423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.619

PM7_LUMO_Energy_ev 4.897

PM7_COSMO_Area_square_ang 322.47

PM7_COSMO_Volue_cubic_ang 397.13

PM7_Electron_Affinity_ev -4.897

PM7_Ionization_Energy_ev 1.619

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev 1.639

PM7_Electronigativity_ev -1.639

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 0.41226534683855126

OPENEYE_Name (2~{R},3~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-3-methyl-pentanoate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])C(C)CC)COP(=O)([O-])[O-]

Canonical_SMILES CC[C@@H]([C@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C

InChI 1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/p-2/fC14H21N2O7P/h16H/q-2

InChI_3D 1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/p+1/t8-,12+/m0/s1

AuxInfo 1/1/N:8,9,7,12,1,10,11,14,5,2,3,13,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;;s3;s2;s8;s6;s9s12s13;s1d5;s10s13;d6;;s4;s6;;;s11;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s19;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;1,-5,0;-1,-4,0;0,-1,0;-1.7328,-.0038,0;0,-5,0;0,-3,0;0,-4,0;0,2.0104,0;0,-2,0;1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.5,-2.134,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1,-5.5,0;1,-4.5,0;1.5,-5,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-5,0;0,-5.5,0;-.5,-3,0;.5,-4,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;

Duplicates DB02635_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p7.sdf

Formula	C₁₄H₂₁N₂O₇P
MW	360.3
InChIKey	GZZDWFDWHXPWJK-VLQDHPFPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	0.2676
PSA	163.6
MR	87.9033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.1389
PM7_Total_Energy_ev	-4622.06506
PM7_Electronic_Energy_ev	-35684.46933
PM7_Dipole_Debye	9.4423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.619
PM7_LUMO_Energy_ev	4.897
PM7_COSMO_Area_square_ang	322.47
PM7_COSMO_Volue_cubic_ang	397.13
PM7_Electron_Affinity_ev	-4.897
PM7_Ionization_Energy_ev	1.619
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	1.639
PM7_Electronigativity_ev	-1.639
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	0.41226534683855126
OPENEYE_Name	(2~{R},3~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-3-methyl-pentanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])C(C)CC)COP(=O)([O-])[O-]
Canonical_SMILES	CC[C@@H]([C@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/p-2/fC14H21N2O7P/h16H/q-2
InChI_3D	1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/p+1/t8-,12+/m0/s1
AuxInfo	1/1/N:8,9,7,12,1,10,11,14,5,2,3,13,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;;s3;s2;s8;s6;s9s12s13;s1d5;s10s13;d6;;s4;s6;;;s11;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s19;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;1,-5,0;-1,-4,0;0,-1,0;-1.7328,-.0038,0;0,-5,0;0,-3,0;0,-4,0;0,2.0104,0;0,-2,0;1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.5,-2.134,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1,-5.5,0;1,-4.5,0;1.5,-5,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-5,0;0,-5.5,0;-.5,-3,0;.5,-4,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;
Duplicates	DB02635_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p7.sdf