CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112408_s0_p0 (13605)

Formula C₇H₁₈NO₃P

MW 195.2

InChIKey JHHAERSMXJEIIR-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.4244

PSA 93.36

MR 49.4575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.89591

PM7_Total_Energy_ev -2352.30893

PM7_Electronic_Energy_ev -12555.75482

PM7_Dipole_Debye 2.12642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 237.74

PM7_COSMO_Volue_cubic_ang 246.75

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.2573218424723684

OPENEYE_Name 3-aminopropyl-[(1~{R})-1-hydroxybutyl]phosphinic acid

SMILES CCCC(O)P(=O)(CCCN)O

Canonical_SMILES CCC[C@@H]([P@@](=O)(CCCN)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/h10H

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)/t7-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,10,9,11,12/E:(10,11)/F:1,2,4,3,5,6,7,8,10,11,9,12/rA:30cCCCCCCCNOOOPHHHHHHHHHHHHHHHHHH/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;s11;/rC:;0,1,0;0,2,0;0,6,0;0,7,0;0,5,0;0,3,0;0,8,0;-1,4,0;-1,3,0;1,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,6,0;.5,6,0;.5,7,0;-.5,7,0;-.5,5,0;.5,5,0;.5,3,0;.433,8.25,0;-.433,8.25,0;-1.25,2.567,0;1.25,3.567,0;

Duplicates CHEMBL112408_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p0.sdf

Formula	C₇H₁₈NO₃P
MW	195.2
InChIKey	JHHAERSMXJEIIR-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.4244
PSA	93.36
MR	49.4575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.89591
PM7_Total_Energy_ev	-2352.30893
PM7_Electronic_Energy_ev	-12555.75482
PM7_Dipole_Debye	2.12642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	237.74
PM7_COSMO_Volue_cubic_ang	246.75
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.2573218424723684
OPENEYE_Name	3-aminopropyl-[(1~{R})-1-hydroxybutyl]phosphinic acid
SMILES	CCCC(O)P(=O)(CCCN)O
Canonical_SMILES	CCC[C@@H]([P@@](=O)(CCCN)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/h10H
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)/t7-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,10,9,11,12/E:(10,11)/F:1,2,4,3,5,6,7,8,10,11,9,12/rA:30cCCCCCCCNOOOPHHHHHHHHHHHHHHHHHH/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;s11;/rC:;0,1,0;0,2,0;0,6,0;0,7,0;0,5,0;0,3,0;0,8,0;-1,4,0;-1,3,0;1,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,6,0;.5,6,0;.5,7,0;-.5,7,0;-.5,5,0;.5,5,0;.5,3,0;.433,8.25,0;-.433,8.25,0;-1.25,2.567,0;1.25,3.567,0;
Duplicates	CHEMBL112408_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112408_s0_p0.sdf