CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101269_s0_p7 (1351)

Formula C₁₁H₁₃N₂O₅P

MW 284.21

InChIKey HYQOXXFPDNNXJE-PEWIIWAANA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.37

logP -0.0396

PSA 124.49

MR 77.0203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.17683

PM7_Total_Energy_ev -3553.00964

PM7_Electronic_Energy_ev -23124.33565

PM7_Dipole_Debye 8.48527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.296

PM7_LUMO_Energy_ev 6.214

PM7_COSMO_Area_square_ang 257.74

PM7_COSMO_Volue_cubic_ang 298.03

PM7_Electron_Affinity_ev -6.214

PM7_Ionization_Energy_ev 1.296

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev 2.459

PM7_Electronigativity_ev -2.459

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 0.8051505992010652

OPENEYE_Name (2~{R},4~{R})-4-(2-phosphonatophenyl)piperazin-1-ium-2-carboxylate

SMILES c1ccc(c(c1)N2CC[NH2+]C(C2)C(=O)[O-])P(=O)([O-])[O-]

Canonical_SMILES OC(=O)[C@@H]1[NH2+]CCN(C1)c1ccccc1P(=O)(O)O

InChI 1/C11H15N2O5P/c14-11(15)8-7-13(6-5-12-8)9-3-1-2-4-10(9)19(16,17)18/h1-4,8,12H,5-7H2,(H,14,15)(H2,16,17,18)/p-2/fC11H13N2O5P/h12H/q-2

InChI_3D 1S/C11H15N2O5P/c14-11(15)8-7-13(6-5-12-8)9-3-1-2-4-10(9)19(16,17)18/h1-4,8,12H,5-7H2,(H,14,15)(H2,16,17,18)/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,5,6,7,12,13,14,16,15,17,18,19/E:(14,15)(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCN+NOOO-O-O-PHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;s8s11;s5s9s10;d7;;s7;;;s6d15s17s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:1.7395,-3.7477,0;.8763,-4.2527,0;1.7394,-2.7476,0;.0043,-3.7527,0;.8674,-2.2476,0;-.0046,-2.7476,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;-2.0201,-2.7446,0;1.6998,3.4158,0;-1.0252,-1.0096,0;-2.3902,-1.3796,0;-1.5227,-1.8771,0;2.1732,-3.9964,0;.8785,-4.7527,0;2.172,-2.497,0;-.4272,-4.0053,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates CHEMBL101269_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p7.sdf

Formula	C₁₁H₁₃N₂O₅P
MW	284.21
InChIKey	HYQOXXFPDNNXJE-PEWIIWAANA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.37
logP	-0.0396
PSA	124.49
MR	77.0203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.17683
PM7_Total_Energy_ev	-3553.00964
PM7_Electronic_Energy_ev	-23124.33565
PM7_Dipole_Debye	8.48527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.296
PM7_LUMO_Energy_ev	6.214
PM7_COSMO_Area_square_ang	257.74
PM7_COSMO_Volue_cubic_ang	298.03
PM7_Electron_Affinity_ev	-6.214
PM7_Ionization_Energy_ev	1.296
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	2.459
PM7_Electronigativity_ev	-2.459
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	0.8051505992010652
OPENEYE_Name	(2~{R},4~{R})-4-(2-phosphonatophenyl)piperazin-1-ium-2-carboxylate
SMILES	c1ccc(c(c1)N2CC[NH2+]C(C2)C(=O)[O-])P(=O)([O-])[O-]
Canonical_SMILES	OC(=O)[C@@H]1[NH2+]CCN(C1)c1ccccc1P(=O)(O)O
InChI	1/C11H15N2O5P/c14-11(15)8-7-13(6-5-12-8)9-3-1-2-4-10(9)19(16,17)18/h1-4,8,12H,5-7H2,(H,14,15)(H2,16,17,18)/p-2/fC11H13N2O5P/h12H/q-2
InChI_3D	1S/C11H15N2O5P/c14-11(15)8-7-13(6-5-12-8)9-3-1-2-4-10(9)19(16,17)18/h1-4,8,12H,5-7H2,(H,14,15)(H2,16,17,18)/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,5,6,7,12,13,14,16,15,17,18,19/E:(14,15)(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCN+NOOO-O-O-PHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s7s10;s8s11;s5s9s10;d7;;s7;;;s6d15s17s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:1.7395,-3.7477,0;.8763,-4.2527,0;1.7394,-2.7476,0;.0043,-3.7527,0;.8674,-2.2476,0;-.0046,-2.7476,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;-2.0201,-2.7446,0;1.6998,3.4158,0;-1.0252,-1.0096,0;-2.3902,-1.3796,0;-1.5227,-1.8771,0;2.1732,-3.9964,0;.8785,-4.7527,0;2.172,-2.497,0;-.4272,-4.0053,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	CHEMBL101269_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p7.sdf