CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112213_s0_p7 (13374)

Formula C₈H₁₈NO₃P

MW 207.21

InChIKey DHBXWLNHWAYPTF-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.4154

PSA 83.98

MR 53.3314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.41052

PM7_Total_Energy_ev -2473.51338

PM7_Electronic_Energy_ev -14538.17442

PM7_Dipole_Debye 5.33144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev 1.808

PM7_COSMO_Area_square_ang 223.07

PM7_COSMO_Volue_cubic_ang 241.22

PM7_Electron_Affinity_ev -1.808

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 10.341

PM7_Global_Hardness_ev 5.1705

PM7_Global_Softness_ev 0.19340489314379652

PM7_Chemical_Potential_ev -3.3625

PM7_Electronigativity_ev 3.3625

PM7_Back_Donation_Energy_ev -1.292625

PM7_Electrophilicity_ev 1.0933571463108016

OPENEYE_Name 3-azaniumylpropyl-[(2~{S})-tetrahydropyran-2-yl]phosphinate

SMILES C1CCOC(C1)P(=O)(CCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCC[P@](=O)([C@H]1CCCCO1)O

InChI 1/C8H18NO3P/c9-5-3-7-13(10,11)8-4-1-2-6-12-8/h8H,1-7,9H2,(H,10,11)/f/h9H

InChI_3D 1S/C8H18NO3P/c9-5-3-7-13(10,11)8-4-1-2-6-12-8/h8H,1-7,9H2,(H,10,11)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,6,3,7,4,8,5,9,10,12,11,13/E:(10,11)/F:m/E:m/rA:31cCCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s6;s7;;s4s5;;s5s8d10s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;2.5096,5.9598,0;1.8182,4.0831,0;2.8554,6.8982,0;.5342,3.4905,0;0,2.0104,0;2.4108,2.7991,0;1.4725,3.1448,0;.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;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.9788,5.787,0;2.0405,6.1327,0;2.2874,3.9103,0;1.349,4.256,0;3.3245,6.7253,0;2.3862,7.071,0;3.0282,7.3673,0;

Duplicates CHEMBL112213_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p7.sdf

Formula	C₈H₁₈NO₃P
MW	207.21
InChIKey	DHBXWLNHWAYPTF-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.4154
PSA	83.98
MR	53.3314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.41052
PM7_Total_Energy_ev	-2473.51338
PM7_Electronic_Energy_ev	-14538.17442
PM7_Dipole_Debye	5.33144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	1.808
PM7_COSMO_Area_square_ang	223.07
PM7_COSMO_Volue_cubic_ang	241.22
PM7_Electron_Affinity_ev	-1.808
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	10.341
PM7_Global_Hardness_ev	5.1705
PM7_Global_Softness_ev	0.19340489314379652
PM7_Chemical_Potential_ev	-3.3625
PM7_Electronigativity_ev	3.3625
PM7_Back_Donation_Energy_ev	-1.292625
PM7_Electrophilicity_ev	1.0933571463108016
OPENEYE_Name	3-azaniumylpropyl-[(2~{S})-tetrahydropyran-2-yl]phosphinate
SMILES	C1CCOC(C1)P(=O)(CCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[P@](=O)([C@H]1CCCCO1)O
InChI	1/C8H18NO3P/c9-5-3-7-13(10,11)8-4-1-2-6-12-8/h8H,1-7,9H2,(H,10,11)/f/h9H
InChI_3D	1S/C8H18NO3P/c9-5-3-7-13(10,11)8-4-1-2-6-12-8/h8H,1-7,9H2,(H,10,11)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,6,3,7,4,8,5,9,10,12,11,13/E:(10,11)/F:m/E:m/rA:31cCCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s6;s7;;s4s5;;s5s8d10s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;2.5096,5.9598,0;1.8182,4.0831,0;2.8554,6.8982,0;.5342,3.4905,0;0,2.0104,0;2.4108,2.7991,0;1.4725,3.1448,0;.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;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.9788,5.787,0;2.0405,6.1327,0;2.2874,3.9103,0;1.349,4.256,0;3.3245,6.7253,0;2.3862,7.071,0;3.0282,7.3673,0;
Duplicates	CHEMBL112213_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p7.sdf