CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109375_s0_p0 (10064)

Formula C₄H₁₀NO₂P

MW 135.1

InChIKey FZCMREWADROMJN-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 1.0593

PSA 73.13

MR 33.4007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.48343

PM7_Total_Energy_ev -1579.93133

PM7_Electronic_Energy_ev -6286.98128

PM7_Dipole_Debye 3.06955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 170.67

PM7_COSMO_Volue_cubic_ang 162.97

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.6127731643356644

OPENEYE_Name [(~{E})-3-aminoprop-1-enyl]-methyl-phosphinic acid

SMILES C(=CP(=O)(C)O)CN

Canonical_SMILES NC/C=C/[P@](=O)(O)C

InChI 1/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/b4-2+

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(6,7)/F:3,1,4,2,5,7,6,8/rA:18cCCCCNOOPHHHHHHHHHH/rB:w1;;s1;s4;;;s2s3d6s7;s1;s2;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;-1,1.7321,0;.866,-1.2321,0;-.866,-2.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;-.75,2.1651,0;-1.299,-1.9821,0;

Duplicates CHEMBL109375_s0_p0;CHEMBL430510_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p0.sdf

Formula	C₄H₁₀NO₂P
MW	135.1
InChIKey	FZCMREWADROMJN-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	1.0593
PSA	73.13
MR	33.4007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.48343
PM7_Total_Energy_ev	-1579.93133
PM7_Electronic_Energy_ev	-6286.98128
PM7_Dipole_Debye	3.06955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	170.67
PM7_COSMO_Volue_cubic_ang	162.97
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.6127731643356644
OPENEYE_Name	[(~{E})-3-aminoprop-1-enyl]-methyl-phosphinic acid
SMILES	C(=CP(=O)(C)O)CN
Canonical_SMILES	NC/C=C/[P@](=O)(O)C
InChI	1/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H10NO2P/c1-8(6,7)4-2-3-5/h2,4H,3,5H2,1H3,(H,6,7)/b4-2+
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(6,7)/F:3,1,4,2,5,7,6,8/rA:18cCCCCNOOPHHHHHHHHHH/rB:w1;;s1;s4;;;s2s3d6s7;s1;s2;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;-1,1.7321,0;.866,-1.2321,0;-.866,-2.2321,0;0,-1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;-.75,2.1651,0;-1.299,-1.9821,0;
Duplicates	CHEMBL109375_s0_p0;CHEMBL430510_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109375_s0_p0.sdf