CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101269_s0_p0 (1350)

Formula C₁₁H₁₅N₂O₅P

MW 286.22

InChIKey HYQOXXFPDNNXJE-DNYHJGITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.76

logP -0.2538

PSA 119.91

MR 76.0576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.3924

PM7_Total_Energy_ev -3580.02584

PM7_Electronic_Energy_ev -23252.7608

PM7_Dipole_Debye 3.4548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 273.07

PM7_COSMO_Volue_cubic_ang 314.4

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.738447668557026

OPENEYE_Name (2~{R},4~{S})-4-(2-phosphonophenyl)piperazine-2-carboxylic acid

SMILES c1ccc(c(c1)N2CCNC(C2)C(=O)O)P(=O)(O)O

Canonical_SMILES OC(=O)[C@@H]1NCCN(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)/f/h14,16-17H

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)/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:1,2,3,4,8,9,10,11,5,6,7,12,13,16,14,17,18,15,19/E:(16,17)/rA:34cCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHH/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;s16;s17;s18;/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;-1.0252,-1.0096,0;1.6998,3.4158,0;-2.0201,-2.7446,0;-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;.8674,2.0126,0;1.8727,3.8849,0;-2.5201,-2.7461,0;-2.3917,-.8796,0;

Duplicates CHEMBL101269_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p0.sdf

Formula	C₁₁H₁₅N₂O₅P
MW	286.22
InChIKey	HYQOXXFPDNNXJE-DNYHJGITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.76
logP	-0.2538
PSA	119.91
MR	76.0576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.3924
PM7_Total_Energy_ev	-3580.02584
PM7_Electronic_Energy_ev	-23252.7608
PM7_Dipole_Debye	3.4548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	273.07
PM7_COSMO_Volue_cubic_ang	314.4
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.738447668557026
OPENEYE_Name	(2~{R},4~{S})-4-(2-phosphonophenyl)piperazine-2-carboxylic acid
SMILES	c1ccc(c(c1)N2CCNC(C2)C(=O)O)P(=O)(O)O
Canonical_SMILES	OC(=O)[C@@H]1NCCN(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)/f/h14,16-17H
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)/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:1,2,3,4,8,9,10,11,5,6,7,12,13,16,14,17,18,15,19/E:(16,17)/rA:34cCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHH/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;s16;s17;s18;/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;-1.0252,-1.0096,0;1.6998,3.4158,0;-2.0201,-2.7446,0;-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;.8674,2.0126,0;1.8727,3.8849,0;-2.5201,-2.7461,0;-2.3917,-.8796,0;
Duplicates	CHEMBL101269_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101269_s0_p0.sdf