CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189193_s0_p0 (2531247)

Formula C₁₀H₂₀NO₃P

MW 233.25

InChIKey HARQITVRSQEGAB-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

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 2.29

logP 2.1206

PSA 59.35

MR 63.6773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.80258

PM7_Total_Energy_ev -2747.38788

PM7_Electronic_Energy_ev -17305.28431

PM7_Dipole_Debye 3.70301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev 0.337

PM7_COSMO_Area_square_ang 255.75

PM7_COSMO_Volue_cubic_ang 293.88

PM7_Electron_Affinity_ev -0.337

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.868

PM7_Global_Hardness_ev 4.934

PM7_Global_Softness_ev 0.20267531414673692

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.2335

PM7_Electrophilicity_ev 2.1415088163761653

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

SMILES C1CCC(CC1)N2CC2P(=O)(O)OCC

Canonical_SMILES CCO[P@](=O)([C@@H]1CN1C1CCCCC1)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/h12H

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)/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:9,10,1,2,3,4,5,6,7,8,11,13,12,14,15/E:(4,5)(6,7)/rA:35cCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.7953,4.1557,0;-1.1382,3.2163,0;.1887,4.3342,0;-.4906,2.4476,0;.8363,3.5654,0;;.5,2.6182,0;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;-.7968,4.6557,0;-1.2878,4.242,0;-1.5712,3.4663,0;-1.4592,2.833,0;.621,4.5854,0;.0159,4.8033,0;-.9236,2.1976,0;-.3205,1.9774,0;1.2708,3.318,0;1.1562,3.9497,0;-.0866,-.4924,0;-.47,.1707,0;.9927,2.5333,0;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;2.9671,1.175,0;

Duplicates CHEMBL5189193_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p0.sdf

Formula	C₁₀H₂₀NO₃P
MW	233.25
InChIKey	HARQITVRSQEGAB-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
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	2.29
logP	2.1206
PSA	59.35
MR	63.6773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.80258
PM7_Total_Energy_ev	-2747.38788
PM7_Electronic_Energy_ev	-17305.28431
PM7_Dipole_Debye	3.70301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	0.337
PM7_COSMO_Area_square_ang	255.75
PM7_COSMO_Volue_cubic_ang	293.88
PM7_Electron_Affinity_ev	-0.337
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.868
PM7_Global_Hardness_ev	4.934
PM7_Global_Softness_ev	0.20267531414673692
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.2335
PM7_Electrophilicity_ev	2.1415088163761653
OPENEYE_Name	[(1~{S},2~{R})-1-cyclohexylaziridin-2-yl]-ethoxy-phosphinic acid
SMILES	C1CCC(CC1)N2CC2P(=O)(O)OCC
Canonical_SMILES	CCO[P@](=O)([C@@H]1CN1C1CCCCC1)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/h12H
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)/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:9,10,1,2,3,4,5,6,7,8,11,13,12,14,15/E:(4,5)(6,7)/rA:35cCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.7953,4.1557,0;-1.1382,3.2163,0;.1887,4.3342,0;-.4906,2.4476,0;.8363,3.5654,0;;.5,2.6182,0;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;-.7968,4.6557,0;-1.2878,4.242,0;-1.5712,3.4663,0;-1.4592,2.833,0;.621,4.5854,0;.0159,4.8033,0;-.9236,2.1976,0;-.3205,1.9774,0;1.2708,3.318,0;1.1562,3.9497,0;-.0866,-.4924,0;-.47,.1707,0;.9927,2.5333,0;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;2.9671,1.175,0;
Duplicates	CHEMBL5189193_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189193_s0_p0.sdf