CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04241_p7 (4558)

Formula C₁₂H₁₇N₂O₇P

MW 332.25

InChIKey NHGDGJKONAZETF-OYBRVBTLNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

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 -4.56

logP -0.3685

PSA 163.6

MR 78.3273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.05529

PM7_Total_Energy_ev -4321.50569

PM7_Electronic_Energy_ev -29960.94417

PM7_Dipole_Debye 20.09825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.676

PM7_LUMO_Energy_ev 4.339

PM7_COSMO_Area_square_ang 312.01

PM7_COSMO_Volue_cubic_ang 363.18

PM7_Electron_Affinity_ev -4.339

PM7_Ionization_Energy_ev 0.676

PM7_Energy_Gap_ev 5.015

PM7_Global_Hardness_ev 2.5075

PM7_Global_Softness_ev 0.3988035892323031

PM7_Chemical_Potential_ev 1.8315

PM7_Electronigativity_ev -1.8315

PM7_Back_Donation_Energy_ev -0.626875

PM7_Electrophilicity_ev 0.6688718344965104

OPENEYE_Name 2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-2-methyl-propanoate

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

Canonical_SMILES OC(=O)C([NH2+]Cc1c(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)/p-2/fC12H17N2O7P/h14H/q-2

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)/p+1

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:m/E:m/rA:39nCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,-4,0;1.735,2.0001,0;-1,-3,0;1,-3,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,2.0104,0;0,-2,0;-.866,-4.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;.866,-4.5,0;-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;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;1,-2.5,0;1,-3.5,0;1.5,-3,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;

Duplicates DB04241_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p7.sdf

Formula	C₁₂H₁₇N₂O₇P
MW	332.25
InChIKey	NHGDGJKONAZETF-OYBRVBTLNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
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	-4.56
logP	-0.3685
PSA	163.6
MR	78.3273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.05529
PM7_Total_Energy_ev	-4321.50569
PM7_Electronic_Energy_ev	-29960.94417
PM7_Dipole_Debye	20.09825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.676
PM7_LUMO_Energy_ev	4.339
PM7_COSMO_Area_square_ang	312.01
PM7_COSMO_Volue_cubic_ang	363.18
PM7_Electron_Affinity_ev	-4.339
PM7_Ionization_Energy_ev	0.676
PM7_Energy_Gap_ev	5.015
PM7_Global_Hardness_ev	2.5075
PM7_Global_Softness_ev	0.3988035892323031
PM7_Chemical_Potential_ev	1.8315
PM7_Electronigativity_ev	-1.8315
PM7_Back_Donation_Energy_ev	-0.626875
PM7_Electrophilicity_ev	0.6688718344965104
OPENEYE_Name	2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-2-methyl-propanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])(C)C)COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)C([NH2+]Cc1c(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)/p-2/fC12H17N2O7P/h14H/q-2
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)/p+1
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:m/E:m/rA:39nCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,-4,0;1.735,2.0001,0;-1,-3,0;1,-3,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,2.0104,0;0,-2,0;-.866,-4.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;.866,-4.5,0;-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;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;1,-2.5,0;1,-3.5,0;1.5,-3,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;
Duplicates	DB04241_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04241_p7.sdf