CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187133_s0_p0 (2529023)

Formula C₁₁H₁₆NO₃P

MW 241.23

InChIKey BDMDADIZHRPRHD-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 1.9881

PSA 59.35

MR 66.2433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.14188

PM7_Total_Energy_ev -2815.18398

PM7_Electronic_Energy_ev -17424.84341

PM7_Dipole_Debye 3.66936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 251.11

PM7_COSMO_Volue_cubic_ang 294.68

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 2.3572804306623145

OPENEYE_Name [(1~{R},2~{R})-1-benzylaziridin-2-yl]-ethoxy-phosphinic acid

SMILES c1ccc(cc1)CN2CC2P(=O)(O)OCC

Canonical_SMILES CCO[P@](=O)([C@@H]1CN1Cc1ccccc1)O

InChI 1/C11H16NO3P/c1-2-15-16(13,14)11-9-12(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H16NO3P/c1-2-15-16(13,14)11-9-12(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/t11-,12-/m1/s1

AuxInfo 1/1/N:9,11,1,2,3,4,5,10,7,6,8,12,13,14,15,16/E:(4,5)(6,7)(13,14)/F:9,11,1,2,3,4,5,10,7,6,8,12,14,13,15,16/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s9;s7s8s10;;;s11;s8d13s14s15;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:.5,5.6286,0;1.3675,5.1311,0;-.3675,5.1311,0;1.3675,4.1259,0;-.3675,4.1259,0;.5,3.6182,0;;1,0,0;2.964,-2.4785,0;.5,2.6182,0;2.6226,-1.5385,0;.5,.8682,0;1.5986,1.2813,0;2.8799,.6827,0;2.2813,-.5986,0;1.9399,.3413,0;.5,6.1286,0;1.8001,5.3817,0;-.8001,5.3817,0;1.8012,3.8772,0;-.8012,3.8772,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.4339,-2.3078,0;3.1346,-2.9484,0;2.494,-2.6491,0;1,2.6182,0;0,2.6182,0;2.1527,-1.7092,0;3.0926,-1.3679,0;2.9671,1.175,0;

Duplicates CHEMBL5187133_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p0.sdf

Formula	C₁₁H₁₆NO₃P
MW	241.23
InChIKey	BDMDADIZHRPRHD-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	1.9881
PSA	59.35
MR	66.2433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.14188
PM7_Total_Energy_ev	-2815.18398
PM7_Electronic_Energy_ev	-17424.84341
PM7_Dipole_Debye	3.66936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	251.11
PM7_COSMO_Volue_cubic_ang	294.68
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	2.3572804306623145
OPENEYE_Name	[(1~{R},2~{R})-1-benzylaziridin-2-yl]-ethoxy-phosphinic acid
SMILES	c1ccc(cc1)CN2CC2P(=O)(O)OCC
Canonical_SMILES	CCO[P@](=O)([C@@H]1CN1Cc1ccccc1)O
InChI	1/C11H16NO3P/c1-2-15-16(13,14)11-9-12(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H16NO3P/c1-2-15-16(13,14)11-9-12(11)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)/t11-,12-/m1/s1
AuxInfo	1/1/N:9,11,1,2,3,4,5,10,7,6,8,12,13,14,15,16/E:(4,5)(6,7)(13,14)/F:9,11,1,2,3,4,5,10,7,6,8,12,14,13,15,16/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s9;s7s8s10;;;s11;s8d13s14s15;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:.5,5.6286,0;1.3675,5.1311,0;-.3675,5.1311,0;1.3675,4.1259,0;-.3675,4.1259,0;.5,3.6182,0;;1,0,0;2.964,-2.4785,0;.5,2.6182,0;2.6226,-1.5385,0;.5,.8682,0;1.5986,1.2813,0;2.8799,.6827,0;2.2813,-.5986,0;1.9399,.3413,0;.5,6.1286,0;1.8001,5.3817,0;-.8001,5.3817,0;1.8012,3.8772,0;-.8012,3.8772,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.4339,-2.3078,0;3.1346,-2.9484,0;2.494,-2.6491,0;1,2.6182,0;0,2.6182,0;2.1527,-1.7092,0;3.0926,-1.3679,0;2.9671,1.175,0;
Duplicates	CHEMBL5187133_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p0.sdf