CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112376_s0_p0 (13563)

Formula C₁₀H₂₀NO₃P

MW 233.25

InChIKey GPDYVGNGRTYBNB-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.0652

PSA 90.2

MR 60.8027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.76645

PM7_Total_Energy_ev -2748.19193

PM7_Electronic_Energy_ev -16845.65974

PM7_Dipole_Debye 5.45281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 261.17

PM7_COSMO_Volue_cubic_ang 287.45

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 2.1805257959141344

OPENEYE_Name (3-amino-2-oxo-propyl)-(cyclohexylmethyl)phosphinic acid

SMILES C(=O)(CN)CP(=O)(CC1CCCCC1)O

Canonical_SMILES NCC(=O)C[P@](=O)(CC1CCCCC1)O

InChI 1/C10H20NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9H,1-8,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H20NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9H,1-8,11H2,(H,13,14)

AuxInfo 1/1/N:2,3,4,5,6,8,10,9,7,1,11,12,13,14,15/E:(2,3)(4,5)(13,14)/F:2,3,4,5,6,8,10,9,7,1,11,12,14,13,15/E:(2,3)(4,5)/rA:35cCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s1;s7;s8;d1;;;s9s10d13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0449,5.4675,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-5.0293,5.2919,0;-2.7202,6.5835,0;-1.007,4.7578,0;-2.5366,3.4692,0;-1.7718,4.1135,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.1326,5.9597,0;-3.9571,4.9753,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.3515,5.6743,0;-5.1994,4.8217,0;-2.4488,2.977,0;

Duplicates CHEMBL112376_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p0.sdf

Formula	C₁₀H₂₀NO₃P
MW	233.25
InChIKey	GPDYVGNGRTYBNB-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.0652
PSA	90.2
MR	60.8027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.76645
PM7_Total_Energy_ev	-2748.19193
PM7_Electronic_Energy_ev	-16845.65974
PM7_Dipole_Debye	5.45281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	261.17
PM7_COSMO_Volue_cubic_ang	287.45
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	2.1805257959141344
OPENEYE_Name	(3-amino-2-oxo-propyl)-(cyclohexylmethyl)phosphinic acid
SMILES	C(=O)(CN)CP(=O)(CC1CCCCC1)O
Canonical_SMILES	NCC(=O)C[P@](=O)(CC1CCCCC1)O
InChI	1/C10H20NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9H,1-8,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H20NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9H,1-8,11H2,(H,13,14)
AuxInfo	1/1/N:2,3,4,5,6,8,10,9,7,1,11,12,13,14,15/E:(2,3)(4,5)(13,14)/F:2,3,4,5,6,8,10,9,7,1,11,12,14,13,15/E:(2,3)(4,5)/rA:35cCCCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s1;s7;s8;d1;;;s9s10d13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0449,5.4675,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-5.0293,5.2919,0;-2.7202,6.5835,0;-1.007,4.7578,0;-2.5366,3.4692,0;-1.7718,4.1135,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.1326,5.9597,0;-3.9571,4.9753,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.3515,5.6743,0;-5.1994,4.8217,0;-2.4488,2.977,0;
Duplicates	CHEMBL112376_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p0.sdf