CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187133_s0_p7 (2529024)

Formula C₁₁H₁₆NO₃P

MW 241.23

InChIKey BDMDADIZHRPRHD-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

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 1.27

logP 2.2023

PSA 60.78

MR 67.206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.61289

PM7_Total_Energy_ev -2813.43731

PM7_Electronic_Energy_ev -17471.65778

PM7_Dipole_Debye 8.40959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 252.92

PM7_COSMO_Volue_cubic_ang 289.33

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.491339397089397

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

SMILES c1ccc(cc1)C[NH+]2CC2P(=O)([O-])OCC

Canonical_SMILES CCO[P@](=O)([C@@H]1C[N@H+]1Cc1ccccc1)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/h12H

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)/p+1/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:m/E:m/rA:32cCCCCCCCCCCCN+OO-OPHHHHHHHHHHHHHHHH/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;s12;/rC:-3.1478,3.9268,0;-2.2092,4.2719,0;-3.3239,2.9424,0;-1.4389,3.6261,0;-2.5537,2.2966,0;-1.6073,2.6351,0;;1,0,0;2.964,-2.4785,0;-.841,1.9926,0;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;-3.5309,4.2481,0;-2.1233,4.7645,0;-3.794,2.7719,0;-.9696,3.7986,0;-2.6418,1.8044,0;-.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;-.5197,2.3757,0;-1.1622,1.6095,0;2.1527,-1.7092,0;3.0926,-1.3679,0;.8831,1.1895,0;

Duplicates CHEMBL5187133_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p7.sdf

Formula	C₁₁H₁₆NO₃P
MW	241.23
InChIKey	BDMDADIZHRPRHD-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
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	1.27
logP	2.2023
PSA	60.78
MR	67.206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.61289
PM7_Total_Energy_ev	-2813.43731
PM7_Electronic_Energy_ev	-17471.65778
PM7_Dipole_Debye	8.40959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	252.92
PM7_COSMO_Volue_cubic_ang	289.33
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.491339397089397
OPENEYE_Name	[(1~{R},2~{R})-1-benzylaziridin-1-ium-2-yl]-ethoxy-phosphinate
SMILES	c1ccc(cc1)C[NH+]2CC2P(=O)([O-])OCC
Canonical_SMILES	CCO[P@](=O)([C@@H]1C[N@H+]1Cc1ccccc1)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/h12H
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)/p+1/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:m/E:m/rA:32cCCCCCCCCCCCN+OO-OPHHHHHHHHHHHHHHHH/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;s12;/rC:-3.1478,3.9268,0;-2.2092,4.2719,0;-3.3239,2.9424,0;-1.4389,3.6261,0;-2.5537,2.2966,0;-1.6073,2.6351,0;;1,0,0;2.964,-2.4785,0;-.841,1.9926,0;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;-3.5309,4.2481,0;-2.1233,4.7645,0;-3.794,2.7719,0;-.9696,3.7986,0;-2.6418,1.8044,0;-.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;-.5197,2.3757,0;-1.1622,1.6095,0;2.1527,-1.7092,0;3.0926,-1.3679,0;.8831,1.1895,0;
Duplicates	CHEMBL5187133_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187133_s0_p7.sdf