CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192276_p0 (105910)

Formula C₁₃H₁₉N₂O₉P

MW 378.27

InChIKey JMRKOGDJNHPMHS-WYTHEBFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.97

logP 0.5034

PSA 196.32

MR 83.6104

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.23845

PM7_Total_Energy_ev -5062.33474

PM7_Electronic_Energy_ev -37044.39318

PM7_Dipole_Debye 5.13145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 344.49

PM7_COSMO_Volue_cubic_ang 408.03

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.8961657663740716

OPENEYE_Name (2~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]pentanedioic acid

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

Canonical_SMILES OC(=O)CC[C@H](C(=O)O)NCc1c(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)/f/h16,19,21-22H

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)/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:8,12,11,1,9,10,5,2,3,13,6,4,7,14,15,20,16,19,21,17,22,23,18,24,25/E:(21,22)/rA:44cCCCCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s23;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.4641,-4,0;.366,-3.366,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;0,-2,0;3.4641,-5,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;4.3301,-3.5,0;-.634,-3.366,0;-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;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;4.7631,-3.75,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates ChEBI192276_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p0.sdf

Formula	C₁₃H₁₉N₂O₉P
MW	378.27
InChIKey	JMRKOGDJNHPMHS-WYTHEBFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.97
logP	0.5034
PSA	196.32
MR	83.6104
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.23845
PM7_Total_Energy_ev	-5062.33474
PM7_Electronic_Energy_ev	-37044.39318
PM7_Dipole_Debye	5.13145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	344.49
PM7_COSMO_Volue_cubic_ang	408.03
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.8961657663740716
OPENEYE_Name	(2~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]pentanedioic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)CCC(=O)O)COP(=O)(O)O
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)NCc1c(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)/f/h16,19,21-22H
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)/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:8,12,11,1,9,10,5,2,3,13,6,4,7,14,15,20,16,19,21,17,22,23,18,24,25/E:(21,22)/rA:44cCCCCCCCCCCCCCNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s23;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.4641,-4,0;.366,-3.366,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;0,-2,0;3.4641,-5,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;4.3301,-3.5,0;-.634,-3.366,0;-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;2.8481,-3.067,0;2.3481,-3.933,0;1.9821,-2.567,0;1.4821,-3.433,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;4.7631,-3.75,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	ChEBI192276_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192276_p0.sdf