CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192276_p7 (105911)

Formula C₁₃H₁₆N₂O₉P

MW 375.25

InChIKey JMRKOGDJNHPMHS-QKJKQDOBNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 45

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 -5.22

logP -0.9137

PSA 200.9

MR 84.8681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.23299

PM7_Total_Energy_ev -5020.1667

PM7_Electronic_Energy_ev -36450.44934

PM7_Dipole_Debye 14.7145

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.849

PM7_LUMO_Energy_ev 7.094

PM7_COSMO_Area_square_ang 332.5

PM7_COSMO_Volue_cubic_ang 390.71

PM7_Electron_Affinity_ev -7.094

PM7_Ionization_Energy_ev -0.849

PM7_Energy_Gap_ev 6.245

PM7_Global_Hardness_ev 3.1225

PM7_Global_Softness_ev 0.32025620496397117

PM7_Chemical_Potential_ev 3.9715

PM7_Electronigativity_ev -3.9715

PM7_Back_Donation_Energy_ev -0.780625

PM7_Electrophilicity_ev 2.5256704963971175

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

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

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

InChI 1/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p-3/fC13H16N2O9P/h15H/q-3

InChI_3D 1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m1/s1

AuxInfo 1/1/N:8,12,11,1,9,10,5,2,3,13,6,4,7,14,15,16,20,19,17,21,18,22,23,24,25/E:(16,17)(19,20)(21,22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCNN+OOOOO-O-O-O-OPHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;s3;s2;s6;s11;s7s12;s1d5;s9s13;d6;d7;;s4;s6;s7;;;s10;d18s22s23s24;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s19;s15;/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;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;.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,-3,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;

Duplicates ChEBI192276_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p7.sdf

Formula	C₁₃H₁₆N₂O₉P
MW	375.25
InChIKey	JMRKOGDJNHPMHS-QKJKQDOBNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	45
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	-5.22
logP	-0.9137
PSA	200.9
MR	84.8681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.23299
PM7_Total_Energy_ev	-5020.1667
PM7_Electronic_Energy_ev	-36450.44934
PM7_Dipole_Debye	14.7145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.849
PM7_LUMO_Energy_ev	7.094
PM7_COSMO_Area_square_ang	332.5
PM7_COSMO_Volue_cubic_ang	390.71
PM7_Electron_Affinity_ev	-7.094
PM7_Ionization_Energy_ev	-0.849
PM7_Energy_Gap_ev	6.245
PM7_Global_Hardness_ev	3.1225
PM7_Global_Softness_ev	0.32025620496397117
PM7_Chemical_Potential_ev	3.9715
PM7_Electronigativity_ev	-3.9715
PM7_Back_Donation_Energy_ev	-0.780625
PM7_Electrophilicity_ev	2.5256704963971175
OPENEYE_Name	(2~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]pentanedioate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])CCC(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p-3/fC13H16N2O9P/h15H/q-3
InChI_3D	1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m1/s1
AuxInfo	1/1/N:8,12,11,1,9,10,5,2,3,13,6,4,7,14,15,16,20,19,17,21,18,22,23,24,25/E:(16,17)(19,20)(21,22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCNN+OOOOO-O-O-O-OPHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;s3;s2;s6;s11;s7s12;s1d5;s9s13;d6;d7;;s4;s6;s7;;;s10;d18s22s23s24;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s19;s15;/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;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;.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,-3,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;
Duplicates	ChEBI192276_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p7.sdf