CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03576_s0_p7 (3856)

Formula C₁₂H₁₇N₂O₈P

MW 348.25

InChIKey IZWQBQLGLAKRMN-FSKPTIMWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.47

logP -1.3977

PSA 183.83

MR 79.4511

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.5098

PM7_Total_Energy_ev -4617.72839

PM7_Electronic_Energy_ev -33643.83685

PM7_Dipole_Debye 9.67009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.093

PM7_LUMO_Energy_ev 4.937

PM7_COSMO_Area_square_ang 302.24

PM7_COSMO_Volue_cubic_ang 358.38

PM7_Electron_Affinity_ev -4.937

PM7_Ionization_Energy_ev 2.093

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev 1.422

PM7_Electronigativity_ev -1.422

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 0.28763641536273116

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

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

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

InChI 1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/p-2/fC12H17N2O8P/h14H/q-2

InChI_3D 1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/p+1/t7-,10+/m1/s1

AuxInfo 1/1/N:7,8,1,9,10,5,12,2,3,11,4,6,13,14,19,17,15,18,16,20,21,22,23/E:(17,18)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCNN+OOOO-OO-O-OPHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6;s8s11;s1d5;s9s11;d6;;s4;s6;s12;;;s10;d16s20s21s22;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s14;s17;s19;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;-1,-4,0;0,-1,0;-1.7328,-.0038,0;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;0,-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,-4.5,0;-1,-3.5,0;-1.5,-4,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-3,0;.5,-4,0;.5,-2,0;2.1662,.2456,0;.433,-5.25,0;-.5,-2,0;

Duplicates DB03576_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p7.sdf

Formula	C₁₂H₁₇N₂O₈P
MW	348.25
InChIKey	IZWQBQLGLAKRMN-FSKPTIMWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.47
logP	-1.3977
PSA	183.83
MR	79.4511
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.5098
PM7_Total_Energy_ev	-4617.72839
PM7_Electronic_Energy_ev	-33643.83685
PM7_Dipole_Debye	9.67009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.093
PM7_LUMO_Energy_ev	4.937
PM7_COSMO_Area_square_ang	302.24
PM7_COSMO_Volue_cubic_ang	358.38
PM7_Electron_Affinity_ev	-4.937
PM7_Ionization_Energy_ev	2.093
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	1.422
PM7_Electronigativity_ev	-1.422
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	0.28763641536273116
OPENEYE_Name	(2~{S},3~{R})-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]butanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])C(C)O)COP(=O)([O-])[O-]
Canonical_SMILES	C[C@H]([C@@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)O
InChI	1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/p-2/fC12H17N2O8P/h14H/q-2
InChI_3D	1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/p+1/t7-,10+/m1/s1
AuxInfo	1/1/N:7,8,1,9,10,5,12,2,3,11,4,6,13,14,19,17,15,18,16,20,21,22,23/E:(17,18)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCNN+OOOO-OO-O-OPHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6;s8s11;s1d5;s9s11;d6;;s4;s6;s12;;;s10;d16s20s21s22;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s14;s17;s19;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1,-3,0;1.735,2.0001,0;-1,-4,0;0,-1,0;-1.7328,-.0038,0;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;0,-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,-4.5,0;-1,-3.5,0;-1.5,-4,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-3,0;.5,-4,0;.5,-2,0;2.1662,.2456,0;.433,-5.25,0;-.5,-2,0;
Duplicates	DB03576_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p7.sdf