CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112376_s0_p7 (13564)

Formula C₁₀H₂₀NO₃P

MW 233.25

InChIKey GPDYVGNGRTYBNB-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.6481

PSA 91.82

MR 62.0604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.3414

PM7_Total_Energy_ev -2746.94237

PM7_Electronic_Energy_ev -17171.1165

PM7_Dipole_Debye 4.27263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 253.01

PM7_COSMO_Volue_cubic_ang 279.37

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.198802793946449

OPENEYE_Name (3-azaniumyl-2-oxo-propyl)-(cyclohexylmethyl)phosphinate

SMILES C(=O)(C[NH3+])CP(=O)(CC1CCCCC1)[O-]

Canonical_SMILES [NH3+]CC(=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/h11H

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)/p+1

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:m/E:m/rA:35cCCCCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHHHH/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;s11;/rC:-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7202,6.5835,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-2.3801,7.5238,0;-4.0449,5.4675,0;-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;-3.1904,6.7535,0;-2.25,6.4134,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.8502,7.6939,0;-1.9099,7.3537,0;-2.21,7.994,0;

Duplicates CHEMBL112376_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p7.sdf

Formula	C₁₀H₂₀NO₃P
MW	233.25
InChIKey	GPDYVGNGRTYBNB-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.6481
PSA	91.82
MR	62.0604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.3414
PM7_Total_Energy_ev	-2746.94237
PM7_Electronic_Energy_ev	-17171.1165
PM7_Dipole_Debye	4.27263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	253.01
PM7_COSMO_Volue_cubic_ang	279.37
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.198802793946449
OPENEYE_Name	(3-azaniumyl-2-oxo-propyl)-(cyclohexylmethyl)phosphinate
SMILES	C(=O)(C[NH3+])CP(=O)(CC1CCCCC1)[O-]
Canonical_SMILES	[NH3+]CC(=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/h11H
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)/p+1
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:m/E:m/rA:35cCCCCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHHHH/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;s11;/rC:-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7202,6.5835,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-2.3801,7.5238,0;-4.0449,5.4675,0;-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;-3.1904,6.7535,0;-2.25,6.4134,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.8502,7.6939,0;-1.9099,7.3537,0;-2.21,7.994,0;
Duplicates	CHEMBL112376_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112376_s0_p7.sdf