CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111817_s0_p7 (12905)

Formula C₇H₁₈NO₃P

MW 195.2

InChIKey WLECPZJERMBRKY-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 4

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 -0.47

logP -0.3403

PSA 94.98

MR 50.7152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.22192

PM7_Total_Energy_ev -2351.21345

PM7_Electronic_Energy_ev -12999.32607

PM7_Dipole_Debye 2.85658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev 1.477

PM7_COSMO_Area_square_ang 224.51

PM7_COSMO_Volue_cubic_ang 235.4

PM7_Electron_Affinity_ev -1.477

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 10.253

PM7_Global_Hardness_ev 5.1265

PM7_Global_Softness_ev 0.19506485906563933

PM7_Chemical_Potential_ev -3.6495

PM7_Electronigativity_ev 3.6495

PM7_Back_Donation_Energy_ev -1.281625

PM7_Electrophilicity_ev 1.2990198234663026

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

SMILES CCCCP(=O)(CC(C[NH3+])O)[O-]

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

InChI 1/C7H18NO3P/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/f/h8H

InChI_3D 1S/C7H18NO3P/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,10,9,11,12/E:(10,11)/F:m/E:m/rA:30cCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;;s4s6;s4;;s7;;s5s6d9s11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s8;/rC:;1,0,0;2,0,0;7,0,0;3,0,0;5,0,0;6,0,0;8,0,0;4,-1,0;6,1,0;4,1,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;6,-.5,0;8,-.5,0;8,.5,0;6.433,1.25,0;8.5,0,0;

Duplicates CHEMBL111817_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111817_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111817_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111817_s0_p7.sdf

Formula	C₇H₁₈NO₃P
MW	195.2
InChIKey	WLECPZJERMBRKY-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	4
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	-0.47
logP	-0.3403
PSA	94.98
MR	50.7152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.22192
PM7_Total_Energy_ev	-2351.21345
PM7_Electronic_Energy_ev	-12999.32607
PM7_Dipole_Debye	2.85658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	1.477
PM7_COSMO_Area_square_ang	224.51
PM7_COSMO_Volue_cubic_ang	235.4
PM7_Electron_Affinity_ev	-1.477
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	10.253
PM7_Global_Hardness_ev	5.1265
PM7_Global_Softness_ev	0.19506485906563933
PM7_Chemical_Potential_ev	-3.6495
PM7_Electronigativity_ev	3.6495
PM7_Back_Donation_Energy_ev	-1.281625
PM7_Electrophilicity_ev	1.2990198234663026
OPENEYE_Name	[(2~{S})-3-azaniumyl-2-hydroxy-propyl]-butyl-phosphinate
SMILES	CCCCP(=O)(CC(C[NH3+])O)[O-]
Canonical_SMILES	CCCC[P@](=O)(C[C@H](C[NH3+])O)O
InChI	1/C7H18NO3P/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/f/h8H
InChI_3D	1S/C7H18NO3P/c1-2-3-4-12(10,11)6-7(9)5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,10,9,11,12/E:(10,11)/F:m/E:m/rA:30cCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;;s4s6;s4;;s7;;s5s6d9s11;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;s8;/rC:;1,0,0;2,0,0;7,0,0;3,0,0;5,0,0;6,0,0;8,0,0;4,-1,0;6,1,0;4,1,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;6,-.5,0;8,-.5,0;8,.5,0;6.433,1.25,0;8.5,0,0;
Duplicates	CHEMBL111817_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111817_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111817_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111817_s0_p7.sdf