CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109752_s0_p0 (10501)

Formula C₉H₁₄NO₂P

MW 199.19

InChIKey UQSUKRWHUNWKRZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.8962

PSA 86.79

MR 53.8927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.0614

PM7_Total_Energy_ev -2248.12785

PM7_Electronic_Energy_ev -12470.81467

PM7_Dipole_Debye 4.93164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 219.66

PM7_COSMO_Volue_cubic_ang 239.53

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.473555606667388

OPENEYE_Name [(2~{S})-3-amino-2-phenyl-propyl]phosphinic acid

SMILES c1ccc(cc1)C(CN)CP(=O)O

Canonical_SMILES NC[C@H](c1ccccc1)C[P@H](=O)O

InChI 1/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,8,6,9,10,12,11,13/E:(2,3)(4,5)/CRV:13.5/rA:27cCCCCCCCCCNOOPHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s7;;;s8d11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;-2,3.7604,0;2,4.7604,0;3,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;-2.25,3.3274,0;-2.25,4.1934,0;3.25,4.1934,0;2,3.2604,0;

Duplicates CHEMBL109752_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p0.sdf

Formula	C₉H₁₄NO₂P
MW	199.19
InChIKey	UQSUKRWHUNWKRZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.8962
PSA	86.79
MR	53.8927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.0614
PM7_Total_Energy_ev	-2248.12785
PM7_Electronic_Energy_ev	-12470.81467
PM7_Dipole_Debye	4.93164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	219.66
PM7_COSMO_Volue_cubic_ang	239.53
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.473555606667388
OPENEYE_Name	[(2~{S})-3-amino-2-phenyl-propyl]phosphinic acid
SMILES	c1ccc(cc1)C(CN)CP(=O)O
Canonical_SMILES	NC[C@H](c1ccccc1)C[P@H](=O)O
InChI	1/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H14NO2P/c10-6-9(7-13(11)12)8-4-2-1-3-5-8/h1-5,9,13H,6-7,10H2,(H,11,12)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,8,6,9,10,12,11,13/E:(2,3)(4,5)/CRV:13.5/rA:27cCCCCCCCCCNOOPHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s7;;;s8d11s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;-2,3.7604,0;2,4.7604,0;3,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;-2.25,3.3274,0;-2.25,4.1934,0;3.25,4.1934,0;2,3.2604,0;
Duplicates	CHEMBL109752_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109752_s0_p0.sdf