CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189193_s0_p7 (2531248)

Formula C₁₀H₂₀NO₃P

MW 233.25

InChIKey HARQITVRSQEGAB-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

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 1.62

logP 2.3348

PSA 60.78

MR 64.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.17775

PM7_Total_Energy_ev -2745.83873

PM7_Electronic_Energy_ev -17200.32717

PM7_Dipole_Debye 8.83855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev 0.405

PM7_COSMO_Area_square_ang 261.93

PM7_COSMO_Volue_cubic_ang 285.14

PM7_Electron_Affinity_ev -0.405

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 1.8766163021868787

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

SMILES C1CCC(CC1)[NH+]2CC2P(=O)([O-])OCC

Canonical_SMILES CCO[P@](=O)([C@@H]1C[N@H+]1C1CCCCC1)O

InChI 1/C10H20NO3P/c1-2-14-15(12,13)10-8-11(10)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H20NO3P/c1-2-14-15(12,13)10-8-11(10)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)/p+1/t10-,11+/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,7,8,11,12,13,14,15/E:(4,5)(6,7)(12,13)/F:m/E:m/rA:35cCCCCCCCCCCN+OO-OPHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s5;s6;;s9;s6s7s8;;;s10;s8d12s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;/rC:-1.1869,3.973,0;-.2467,3.6322,0;-1.9559,3.3337,0;-.0738,2.642,0;-1.7829,2.3435,0;;-.841,1.9926,0;1,0,0;2.964,-2.4785,0;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;-1.5691,4.2954,0;-.9366,4.4059,0;-.1601,4.1246,0;.2533,3.6319,0;-2.4262,3.1639,0;-2.2043,3.7676,0;.396,2.8132,0;.1772,2.2096,0;-1.8725,1.8515,0;-2.2829,2.3452,0;-.0866,-.4924,0;-.47,.1707,0;-1.0925,1.5605,0;1.0866,-.4924,0;3.4339,-2.3078,0;3.1346,-2.9484,0;2.494,-2.6491,0;2.1527,-1.7092,0;3.0926,-1.3679,0;.8831,1.1895,0;

Duplicates CHEMBL5189193_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p7.sdf

Formula	C₁₀H₂₀NO₃P
MW	233.25
InChIKey	HARQITVRSQEGAB-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
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	1.62
logP	2.3348
PSA	60.78
MR	64.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.17775
PM7_Total_Energy_ev	-2745.83873
PM7_Electronic_Energy_ev	-17200.32717
PM7_Dipole_Debye	8.83855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	0.405
PM7_COSMO_Area_square_ang	261.93
PM7_COSMO_Volue_cubic_ang	285.14
PM7_Electron_Affinity_ev	-0.405
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	1.8766163021868787
OPENEYE_Name	[(1~{S},2~{R})-1-cyclohexylaziridin-1-ium-2-yl]-ethoxy-phosphinate
SMILES	C1CCC(CC1)[NH+]2CC2P(=O)([O-])OCC
Canonical_SMILES	CCO[P@](=O)([C@@H]1C[N@H+]1C1CCCCC1)O
InChI	1/C10H20NO3P/c1-2-14-15(12,13)10-8-11(10)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H20NO3P/c1-2-14-15(12,13)10-8-11(10)9-6-4-3-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)/p+1/t10-,11+/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,7,8,11,12,13,14,15/E:(4,5)(6,7)(12,13)/F:m/E:m/rA:35cCCCCCCCCCCN+OO-OPHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s5;s6;;s9;s6s7s8;;;s10;s8d12s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;/rC:-1.1869,3.973,0;-.2467,3.6322,0;-1.9559,3.3337,0;-.0738,2.642,0;-1.7829,2.3435,0;;-.841,1.9926,0;1,0,0;2.964,-2.4785,0;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;-1.5691,4.2954,0;-.9366,4.4059,0;-.1601,4.1246,0;.2533,3.6319,0;-2.4262,3.1639,0;-2.2043,3.7676,0;.396,2.8132,0;.1772,2.2096,0;-1.8725,1.8515,0;-2.2829,2.3452,0;-.0866,-.4924,0;-.47,.1707,0;-1.0925,1.5605,0;1.0866,-.4924,0;3.4339,-2.3078,0;3.1346,-2.9484,0;2.494,-2.6491,0;2.1527,-1.7092,0;3.0926,-1.3679,0;.8831,1.1895,0;
Duplicates	CHEMBL5189193_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p7.sdf