CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112408_s0_p7 (13606)

Formula C₇H₁₈NO₃P

MW 195.2

InChIKey JHHAERSMXJEIIR-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

logP 0.0073

PSA 94.98

MR 50.7152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.83203

PM7_Total_Energy_ev -2350.974

PM7_Electronic_Energy_ev -13124.20017

PM7_Dipole_Debye 6.36901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev 1.639

PM7_COSMO_Area_square_ang 221.34

PM7_COSMO_Volue_cubic_ang 234.13

PM7_Electron_Affinity_ev -1.639

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 10.269

PM7_Global_Hardness_ev 5.1345

PM7_Global_Softness_ev 0.19476093095724997

PM7_Chemical_Potential_ev -3.4955

PM7_Electronigativity_ev 3.4955

PM7_Back_Donation_Energy_ev -1.283625

PM7_Electrophilicity_ev 1.1898451894050053

OPENEYE_Name 3-azaniumylpropyl-[(1~{R})-1-hydroxybutyl]phosphinate

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

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

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

InChI_3D 1S/C7H18NO3P/c1-2-4-7(9)12(10,11)6-3-5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/p+1/t7-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,10,9,11,12/E:(10,11)/F:m/E:m/rA:30cCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s3;s5;;s7;;s6s7d9s11;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;6,0,0;7,0,0;5,0,0;3,0,0;8,0,0;4,-1,0;3,1,0;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;6,.5,0;6,-.5,0;7,-.5,0;7,.5,0;5,-.5,0;5,.5,0;3,-.5,0;8,-.5,0;8,.5,0;2.567,1.25,0;8.5,0,0;

Duplicates CHEMBL112408_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p7.sdf

Formula	C₇H₁₈NO₃P
MW	195.2
InChIKey	JHHAERSMXJEIIR-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
logP	0.0073
PSA	94.98
MR	50.7152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.83203
PM7_Total_Energy_ev	-2350.974
PM7_Electronic_Energy_ev	-13124.20017
PM7_Dipole_Debye	6.36901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	1.639
PM7_COSMO_Area_square_ang	221.34
PM7_COSMO_Volue_cubic_ang	234.13
PM7_Electron_Affinity_ev	-1.639
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	10.269
PM7_Global_Hardness_ev	5.1345
PM7_Global_Softness_ev	0.19476093095724997
PM7_Chemical_Potential_ev	-3.4955
PM7_Electronigativity_ev	3.4955
PM7_Back_Donation_Energy_ev	-1.283625
PM7_Electrophilicity_ev	1.1898451894050053
OPENEYE_Name	3-azaniumylpropyl-[(1~{R})-1-hydroxybutyl]phosphinate
SMILES	CCCC(O)P(=O)(CCC[NH3+])[O-]
Canonical_SMILES	CCC[C@@H]([P@@](=O)(CCC[NH3+])O)O
InChI	1/C7H18NO3P/c1-2-4-7(9)12(10,11)6-3-5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/f/h8H
InChI_3D	1S/C7H18NO3P/c1-2-4-7(9)12(10,11)6-3-5-8/h7,9H,2-6,8H2,1H3,(H,10,11)/p+1/t7-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,10,9,11,12/E:(10,11)/F:m/E:m/rA:30cCCCCCCCN+OOO-PHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s4;s3;s5;;s7;;s6s7d9s11;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;6,0,0;7,0,0;5,0,0;3,0,0;8,0,0;4,-1,0;3,1,0;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;6,.5,0;6,-.5,0;7,-.5,0;7,.5,0;5,-.5,0;5,.5,0;3,-.5,0;8,-.5,0;8,.5,0;2.567,1.25,0;8.5,0,0;
Duplicates	CHEMBL112408_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p7.sdf