CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04765_p7 (5097)

Formula C₁₄H₁₈N₂O₉P

MW 389.28

InChIKey CNIVMJHNGQZEAY-MMJRXBGINA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.83

logP -0.5236

PSA 200.9

MR 89.7131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.94613

PM7_Total_Energy_ev -5170.12539

PM7_Electronic_Energy_ev -38872.82455

PM7_Dipole_Debye 21.30621

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.497

PM7_LUMO_Energy_ev 6.779

PM7_COSMO_Area_square_ang 342.98

PM7_COSMO_Volue_cubic_ang 416.76

PM7_Electron_Affinity_ev -6.779

PM7_Ionization_Energy_ev -0.497

PM7_Energy_Gap_ev 6.282

PM7_Global_Hardness_ev 3.141

PM7_Global_Softness_ev 0.3183699458771092

PM7_Chemical_Potential_ev 3.638

PM7_Electronigativity_ev -3.638

PM7_Back_Donation_Energy_ev -0.78525

PM7_Electrophilicity_ev 2.1068201209805792

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

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

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

InChI 1/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/p-3/fC14H18N2O9P/h16H/q-3

InChI_3D 1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/p+1/t14-/m0/s1

AuxInfo 1/1/N:8,9,12,13,1,10,11,5,2,3,6,4,7,14,15,16,17,21,20,18,22,19,23,24,25,26/E:(17,18)(20,21)(22,23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNN+OOOOO-O-O-O-OPHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;s3;s2;s6;s12;s7s9s13;s1d5;s10s14;d6;d7;;s4;s6;s7;;;s11;d19s23s24s25;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s20;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,-6,0;1,-3,0;1.735,2.0001,0;-1,-3,0;0,-1,0;-1.7328,-.0038,0;0,-5,0;0,-4,0;0,-3,0;0,2.0104,0;0,-2,0;-.866,-6.5,0;1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;.866,-6.5,0;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,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-5,0;.5,-5,0;-.5,-4,0;.5,-4,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;

Duplicates DB04765_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04765_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04765_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04765_p7.sdf

Formula	C₁₄H₁₈N₂O₉P
MW	389.28
InChIKey	CNIVMJHNGQZEAY-MMJRXBGINA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.83
logP	-0.5236
PSA	200.9
MR	89.7131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.94613
PM7_Total_Energy_ev	-5170.12539
PM7_Electronic_Energy_ev	-38872.82455
PM7_Dipole_Debye	21.30621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.497
PM7_LUMO_Energy_ev	6.779
PM7_COSMO_Area_square_ang	342.98
PM7_COSMO_Volue_cubic_ang	416.76
PM7_Electron_Affinity_ev	-6.779
PM7_Ionization_Energy_ev	-0.497
PM7_Energy_Gap_ev	6.282
PM7_Global_Hardness_ev	3.141
PM7_Global_Softness_ev	0.3183699458771092
PM7_Chemical_Potential_ev	3.638
PM7_Electronigativity_ev	-3.638
PM7_Back_Donation_Energy_ev	-0.78525
PM7_Electrophilicity_ev	2.1068201209805792
OPENEYE_Name	(2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-2-methyl-pentanedioate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])(C)CCC(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)CC[C@@](C(=O)O)([NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/p-3/fC14H18N2O9P/h16H/q-3
InChI_3D	1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/p+1/t14-/m0/s1
AuxInfo	1/1/N:8,9,12,13,1,10,11,5,2,3,6,4,7,14,15,16,17,21,20,18,22,19,23,24,25,26/E:(17,18)(20,21)(22,23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNN+OOOOO-O-O-O-OPHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;s3;s2;s6;s12;s7s9s13;s1d5;s10s14;d6;d7;;s4;s6;s7;;;s11;d19s23s24s25;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s20;s16;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,-6,0;1,-3,0;1.735,2.0001,0;-1,-3,0;0,-1,0;-1.7328,-.0038,0;0,-5,0;0,-4,0;0,-3,0;0,2.0104,0;0,-2,0;-.866,-6.5,0;1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;.866,-6.5,0;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,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-5,0;.5,-5,0;-.5,-4,0;.5,-4,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;
Duplicates	DB04765_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04765_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04765_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04765_p7.sdf