CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16463_p0 (5663)

Formula C₃H₁₀NO₄P

MW 155.09

InChIKey HZDCAHRLLXEQFY-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -0.294

PSA 88.6

MR 31.4088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.46029

PM7_Total_Energy_ev -2049.3653

PM7_Electronic_Energy_ev -8387.51164

PM7_Dipole_Debye 1.88616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 178.09

PM7_COSMO_Volue_cubic_ang 168.44

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.5586845482831424

OPENEYE_Name 2-(methylamino)ethyl dihydrogen phosphate

SMILES CNCCOP(=O)(O)O

Canonical_SMILES CNCCOP(=O)(O)O

InChI 1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,6,7,5,8,9/E:(5,6)/rA:19nCCCNOOOOPHHHHHHHHHH/rB:;s2;s1s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s3;s4;s6;s7;/rC:;-.866,1.5,0;-1.7321,2,0;0,1,0;-4.3301,3.5,0;-2.9641,3.866,0;-3.9641,2.134,0;-2.5981,2.5,0;-3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.9821,1.567,0;-1.4821,2.433,0;.433,1.25,0;-3.2141,4.299,0;-3.7141,1.701,0;

Duplicates ChEBI16463_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p0.sdf

Formula	C₃H₁₀NO₄P
MW	155.09
InChIKey	HZDCAHRLLXEQFY-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-0.294
PSA	88.6
MR	31.4088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.46029
PM7_Total_Energy_ev	-2049.3653
PM7_Electronic_Energy_ev	-8387.51164
PM7_Dipole_Debye	1.88616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	178.09
PM7_COSMO_Volue_cubic_ang	168.44
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.5586845482831424
OPENEYE_Name	2-(methylamino)ethyl dihydrogen phosphate
SMILES	CNCCOP(=O)(O)O
Canonical_SMILES	CNCCOP(=O)(O)O
InChI	1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,6,7,5,8,9/E:(5,6)/rA:19nCCCNOOOOPHHHHHHHHHH/rB:;s2;s1s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s3;s4;s6;s7;/rC:;-.866,1.5,0;-1.7321,2,0;0,1,0;-4.3301,3.5,0;-2.9641,3.866,0;-3.9641,2.134,0;-2.5981,2.5,0;-3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.9821,1.567,0;-1.4821,2.433,0;.433,1.25,0;-3.2141,4.299,0;-3.7141,1.701,0;
Duplicates	ChEBI16463_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p0.sdf