CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112362_s0_p7 (13545)

Formula C₁₀H₂₂NO₂P

MW 219.26

InChIKey XOESDNIUAWGCLU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.4691

PSA 74.75

MR 61.8604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.15354

PM7_Total_Energy_ev -2478.56788

PM7_Electronic_Energy_ev -15841.02108

PM7_Dipole_Debye 5.0986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev 1.91

PM7_COSMO_Area_square_ang 247.49

PM7_COSMO_Volue_cubic_ang 273.05

PM7_Electron_Affinity_ev -1.91

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 10.4

PM7_Global_Hardness_ev 5.2

PM7_Global_Softness_ev 0.19230769230769232

PM7_Chemical_Potential_ev -3.29

PM7_Electronigativity_ev 3.29

PM7_Back_Donation_Energy_ev -1.3

PM7_Electrophilicity_ev 1.040778846153846

OPENEYE_Name 3-azaniumylpropyl(cyclohexylmethyl)phosphinate

SMILES C1CCC(CC1)CP(=O)(CCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCC[P@@](=O)(CC1CCCCC1)O

InChI 1/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)/p+1

AuxInfo 1/1/N:1,2,3,8,4,5,9,10,7,6,11,12,13,14/E:(2,3)(5,6)(12,13)/F:m/E:m/rA:36cCCCCCCCCCCN+OO-PHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;s8;s8;s9;;;s7s10d12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-2.4161,4.8783,0;-4.349,7.1727,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.7718,4.1135,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-4.6711,7.555,0;

Duplicates CHEMBL112362_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112362_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112362_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112362_s0_p7.sdf

Formula	C₁₀H₂₂NO₂P
MW	219.26
InChIKey	XOESDNIUAWGCLU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.4691
PSA	74.75
MR	61.8604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.15354
PM7_Total_Energy_ev	-2478.56788
PM7_Electronic_Energy_ev	-15841.02108
PM7_Dipole_Debye	5.0986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	1.91
PM7_COSMO_Area_square_ang	247.49
PM7_COSMO_Volue_cubic_ang	273.05
PM7_Electron_Affinity_ev	-1.91
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	10.4
PM7_Global_Hardness_ev	5.2
PM7_Global_Softness_ev	0.19230769230769232
PM7_Chemical_Potential_ev	-3.29
PM7_Electronigativity_ev	3.29
PM7_Back_Donation_Energy_ev	-1.3
PM7_Electrophilicity_ev	1.040778846153846
OPENEYE_Name	3-azaniumylpropyl(cyclohexylmethyl)phosphinate
SMILES	C1CCC(CC1)CP(=O)(CCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[P@@](=O)(CC1CCCCC1)O
InChI	1/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)/p+1
AuxInfo	1/1/N:1,2,3,8,4,5,9,10,7,6,11,12,13,14/E:(2,3)(5,6)(12,13)/F:m/E:m/rA:36cCCCCCCCCCCN+OO-PHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;s8;s8;s9;;;s7s10d12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-2.4161,4.8783,0;-4.349,7.1727,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.7718,4.1135,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-4.6711,7.555,0;
Duplicates	CHEMBL112362_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112362_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112362_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112362_s0_p7.sdf