CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112019_s0_p7 (13138)

Formula C₁₀H₂₂NO₃P

MW 235.26

InChIKey SAPDSGPBMRLHFV-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.4399

PSA 94.98

MR 63.0222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.38448

PM7_Total_Energy_ev -2773.97834

PM7_Electronic_Energy_ev -17847.32231

PM7_Dipole_Debye 2.90004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev 1.484

PM7_COSMO_Area_square_ang 255.9

PM7_COSMO_Volue_cubic_ang 284.69

PM7_Electron_Affinity_ev -1.484

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 10.247

PM7_Global_Hardness_ev 5.1235

PM7_Global_Softness_ev 0.19517907680296673

PM7_Chemical_Potential_ev -3.6395

PM7_Electronigativity_ev 3.6395

PM7_Back_Donation_Energy_ev -1.280875

PM7_Electrophilicity_ev 1.292667146481897

OPENEYE_Name [(2~{S})-3-azaniumyl-2-hydroxy-propyl]-(cyclohexylmethyl)phosphinate

SMILES C1CCC(CC1)CP(=O)(CC(C[NH3+])O)[O-]

Canonical_SMILES [NH3+]C[C@@H](C[P@](=O)(CC1CCCCC1)O)O

InChI 1/C10H22NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9-10,12H,1-8,11H2,(H,13,14)/f/h11H

InChI_3D 1S/C10H22NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9-10,12H,1-8,11H2,(H,13,14)/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,7,9,6,10,11,13,12,14,15/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:37cCCCCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;;s8s9;s8;;s10;;s7s9d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-2.4161,4.8783,0;-3.0604,5.6431,0;-4.349,7.1727,0;-2.5366,3.4692,0;-2.2956,6.2874,0;-1.007,4.7578,0;-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;-1.5099,3.0266,0;-.7451,3.6709,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-3.4428,5.321,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-2.3834,6.7796,0;-4.6711,7.555,0;

Duplicates CHEMBL112019_s0_p7;CHEMBL113308_s0_p7;CHEMBL113435_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112019_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112019_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112019_s0_p7.sdf

Formula	C₁₀H₂₂NO₃P
MW	235.26
InChIKey	SAPDSGPBMRLHFV-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.4399
PSA	94.98
MR	63.0222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.38448
PM7_Total_Energy_ev	-2773.97834
PM7_Electronic_Energy_ev	-17847.32231
PM7_Dipole_Debye	2.90004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	1.484
PM7_COSMO_Area_square_ang	255.9
PM7_COSMO_Volue_cubic_ang	284.69
PM7_Electron_Affinity_ev	-1.484
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	10.247
PM7_Global_Hardness_ev	5.1235
PM7_Global_Softness_ev	0.19517907680296673
PM7_Chemical_Potential_ev	-3.6395
PM7_Electronigativity_ev	3.6395
PM7_Back_Donation_Energy_ev	-1.280875
PM7_Electrophilicity_ev	1.292667146481897
OPENEYE_Name	[(2~{S})-3-azaniumyl-2-hydroxy-propyl]-(cyclohexylmethyl)phosphinate
SMILES	C1CCC(CC1)CP(=O)(CC(C[NH3+])O)[O-]
Canonical_SMILES	[NH3+]C[C@@H](C[P@](=O)(CC1CCCCC1)O)O
InChI	1/C10H22NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9-10,12H,1-8,11H2,(H,13,14)/f/h11H
InChI_3D	1S/C10H22NO3P/c11-6-10(12)8-15(13,14)7-9-4-2-1-3-5-9/h9-10,12H,1-8,11H2,(H,13,14)/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,7,9,6,10,11,13,12,14,15/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:37cCCCCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;;s8s9;s8;;s10;;s7s9d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-2.4161,4.8783,0;-3.0604,5.6431,0;-4.349,7.1727,0;-2.5366,3.4692,0;-2.2956,6.2874,0;-1.007,4.7578,0;-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;-1.5099,3.0266,0;-.7451,3.6709,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-3.4428,5.321,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-2.3834,6.7796,0;-4.6711,7.555,0;
Duplicates	CHEMBL112019_s0_p7;CHEMBL113308_s0_p7;CHEMBL113435_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112019_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112019_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112019_s0_p7.sdf