CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04241_p0 (4557)

Formula C₁₂H₁₉N₂O₇P

MW 334.27

InChIKey NHGDGJKONAZETF-VOCMTRERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.6

logP 1.0486

PSA 159.02

MR 77.0696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.17414

PM7_Total_Energy_ev -4349.11093

PM7_Electronic_Energy_ev -31228.25536

PM7_Dipole_Debye 3.81533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 310.13

PM7_COSMO_Volue_cubic_ang 364.86

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.982804384339164

OPENEYE_Name 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-2-methyl-propanoic acid

SMILES c1c(c(c(c(n1)C)O)CNC(C(=O)O)(C)C)COP(=O)(O)O

Canonical_SMILES OC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C

InChI 1/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)/f/h16,18-19H

InChI_3D 1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

AuxInfo 1/1/N:7,8,9,1,10,11,5,2,3,4,6,12,13,14,17,15,18,16,19,20,21,22/E:(2,3)(16,17)(18,19,20)/F:7,8,9,1,10,11,5,2,3,4,6,12,13,14,17,18,15,19,20,16,21,22/E:(2,3)(18,19)/rA:41nCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;;s3;s2;s6s8s9;s1d5;s10s12;d6;;s4;s6;;;s11;d16s19s20s21;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.7321,-3,0;1.735,2.0001,0;.366,-3.366,0;1.366,-1.634,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;0,2.0104,0;0,-2,0;1.7321,-4,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.5981,-2.5,0;-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;.799,-3.616,0;-.067,-3.116,0;.116,-3.799,0;.933,-1.384,0;1.799,-1.884,0;1.616,-1.201,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.433,-2.25,0;2.1662,.2456,0;3.0311,-2.75,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB04241_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p0.sdf

Formula	C₁₂H₁₉N₂O₇P
MW	334.27
InChIKey	NHGDGJKONAZETF-VOCMTRERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.6
logP	1.0486
PSA	159.02
MR	77.0696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.17414
PM7_Total_Energy_ev	-4349.11093
PM7_Electronic_Energy_ev	-31228.25536
PM7_Dipole_Debye	3.81533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	310.13
PM7_COSMO_Volue_cubic_ang	364.86
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.982804384339164
OPENEYE_Name	2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-2-methyl-propanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)(C)C)COP(=O)(O)O
Canonical_SMILES	OC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C
InChI	1/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)/f/h16,18-19H
InChI_3D	1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)
AuxInfo	1/1/N:7,8,9,1,10,11,5,2,3,4,6,12,13,14,17,15,18,16,19,20,21,22/E:(2,3)(16,17)(18,19,20)/F:7,8,9,1,10,11,5,2,3,4,6,12,13,14,17,18,15,19,20,16,21,22/E:(2,3)(18,19)/rA:41nCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;;s3;s2;s6s8s9;s1d5;s10s12;d6;;s4;s6;;;s11;d16s19s20s21;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.7321,-3,0;1.735,2.0001,0;.366,-3.366,0;1.366,-1.634,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;0,2.0104,0;0,-2,0;1.7321,-4,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.5981,-2.5,0;-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;.799,-3.616,0;-.067,-3.116,0;.116,-3.799,0;.933,-1.384,0;1.799,-1.884,0;1.616,-1.201,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.433,-2.25,0;2.1662,.2456,0;3.0311,-2.75,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB04241_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p0.sdf