CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112213_s0_p0 (13373)

Formula C₈H₁₈NO₃P

MW 207.21

InChIKey DHBXWLNHWAYPTF-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.8325

PSA 82.36

MR 52.0737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.90607

PM7_Total_Energy_ev -2474.9161

PM7_Electronic_Energy_ev -13995.04205

PM7_Dipole_Debye 4.81966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev 0.418

PM7_COSMO_Area_square_ang 237.15

PM7_COSMO_Volue_cubic_ang 250.93

PM7_Electron_Affinity_ev -0.418

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 9.648

PM7_Global_Hardness_ev 4.824

PM7_Global_Softness_ev 0.20729684908789386

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.206

PM7_Electrophilicity_ev 2.0121098673300164

OPENEYE_Name 3-aminopropyl-[(2~{S})-tetrahydropyran-2-yl]phosphinic acid

SMILES C1CCOC(C1)P(=O)(CCCN)O

Canonical_SMILES NCCC[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/h10H

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)/t8-/m0/s1

AuxInfo 1/1/N:1,2,6,3,7,4,8,5,9,10,12,11,13/E:(10,11)/F:1,2,6,3,7,4,8,5,9,12,10,11,13/rA:31cCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHH/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;s12;/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;2.4108,2.7991,0;0,2.0104,0;.5342,3.4905,0;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;1.6948,5.1943,0;2.6331,4.8486,0;2.9788,5.787,0;2.0405,6.1327,0;1.349,4.256,0;2.2874,3.9103,0;3.3481,6.983,0;2.5355,7.2824,0;.4493,3.9833,0;

Duplicates CHEMBL112213_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p0.sdf

Formula	C₈H₁₈NO₃P
MW	207.21
InChIKey	DHBXWLNHWAYPTF-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.8325
PSA	82.36
MR	52.0737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.90607
PM7_Total_Energy_ev	-2474.9161
PM7_Electronic_Energy_ev	-13995.04205
PM7_Dipole_Debye	4.81966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	0.418
PM7_COSMO_Area_square_ang	237.15
PM7_COSMO_Volue_cubic_ang	250.93
PM7_Electron_Affinity_ev	-0.418
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	9.648
PM7_Global_Hardness_ev	4.824
PM7_Global_Softness_ev	0.20729684908789386
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.206
PM7_Electrophilicity_ev	2.0121098673300164
OPENEYE_Name	3-aminopropyl-[(2~{S})-tetrahydropyran-2-yl]phosphinic acid
SMILES	C1CCOC(C1)P(=O)(CCCN)O
Canonical_SMILES	NCCC[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/h10H
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)/t8-/m0/s1
AuxInfo	1/1/N:1,2,6,3,7,4,8,5,9,10,12,11,13/E:(10,11)/F:1,2,6,3,7,4,8,5,9,12,10,11,13/rA:31cCCCCCCCCNOOOPHHHHHHHHHHHHHHHHHH/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;s12;/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;2.4108,2.7991,0;0,2.0104,0;.5342,3.4905,0;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;1.6948,5.1943,0;2.6331,4.8486,0;2.9788,5.787,0;2.0405,6.1327,0;1.349,4.256,0;2.2874,3.9103,0;3.3481,6.983,0;2.5355,7.2824,0;.4493,3.9833,0;
Duplicates	CHEMBL112213_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112213_s0_p0.sdf