CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109169_p0 (9829)

Formula C₈H₁₀NO₅P

MW 231.14

InChIKey JRQRKFDFHAPMGQ-MSCSSKODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.19

logP 0.2743

PSA 130.66

MR 52.3723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.49015

PM7_Total_Energy_ev -2958.43839

PM7_Electronic_Energy_ev -15338.67033

PM7_Dipole_Debye 1.02469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 234.53

PM7_COSMO_Volue_cubic_ang 247.26

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -5.5985

PM7_Electronigativity_ev 5.5985

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 3.514205880704115

OPENEYE_Name (2~{S})-2-amino-2-(4-phosphonophenyl)acetic acid

SMILES c1cc(ccc1C(C(=O)O)N)P(=O)(O)O

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)P(=O)(O)O)N

InChI 1/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H

InChI_3D 1S/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,13,14,15/E:(1,2)(3,4)(10,11)(12,13,14)/F:1,2,3,4,5,6,8,7,9,12,10,13,14,11,15/E:(1,2)(3,4)(12,13)/rA:25cCCCCCCCCNOOOOOPHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;d7;;s7;;;s6d11s13s14;s1;s2;s3;s4;s8;s9;s9;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-3.25,0;-1,3.0104,0;.866,-3.25,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;.866,-3.75,0;1.25,3.4434,0;-.433,4.2604,0;

Duplicates CHEMBL109169_p0;CHEMBL277475_s0_p0;CHEMBL1512683_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p0.sdf

Formula	C₈H₁₀NO₅P
MW	231.14
InChIKey	JRQRKFDFHAPMGQ-MSCSSKODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.19
logP	0.2743
PSA	130.66
MR	52.3723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.49015
PM7_Total_Energy_ev	-2958.43839
PM7_Electronic_Energy_ev	-15338.67033
PM7_Dipole_Debye	1.02469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	234.53
PM7_COSMO_Volue_cubic_ang	247.26
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-5.5985
PM7_Electronigativity_ev	5.5985
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	3.514205880704115
OPENEYE_Name	(2~{S})-2-amino-2-(4-phosphonophenyl)acetic acid
SMILES	c1cc(ccc1C(C(=O)O)N)P(=O)(O)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)P(=O)(O)O)N
InChI	1/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H
InChI_3D	1S/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,13,14,15/E:(1,2)(3,4)(10,11)(12,13,14)/F:1,2,3,4,5,6,8,7,9,12,10,13,14,11,15/E:(1,2)(3,4)(12,13)/rA:25cCCCCCCCCNOOOOOPHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;d7;;s7;;;s6d11s13s14;s1;s2;s3;s4;s8;s9;s9;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-3.25,0;-1,3.0104,0;.866,-3.25,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;.866,-3.75,0;1.25,3.4434,0;-.433,4.2604,0;
Duplicates	CHEMBL109169_p0;CHEMBL277475_s0_p0;CHEMBL1512683_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p0.sdf