CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI295975 (108717)

Formula C₅H₁₃NO₄P

MW 182.14

InChIKey YHHSONZFOIEMCP-HJBVDWKPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -0.1981

PSA 76.57

MR 40.5955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.08565

PM7_Total_Energy_ev -2333.90724

PM7_Electronic_Energy_ev -11827.5248

PM7_Dipole_Debye 23.03184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.738

PM7_LUMO_Energy_ev 2.669

PM7_COSMO_Area_square_ang 188.11

PM7_COSMO_Volue_cubic_ang 205.65

PM7_Electron_Affinity_ev -2.669

PM7_Ionization_Energy_ev 2.738

PM7_Energy_Gap_ev 5.407

PM7_Global_Hardness_ev 2.7035

PM7_Global_Softness_ev 0.369890882189754

PM7_Chemical_Potential_ev -0.0345

PM7_Electronigativity_ev 0.0345

PM7_Back_Donation_Energy_ev -0.675875

PM7_Electrophilicity_ev 0.00022013131126317735

OPENEYE_Name 2-(trimethylammonio)ethyl phosphate

SMILES C[N+](C)(C)CCOP(=O)([O-])[O-]

Canonical_SMILES OP(=O)(OCC[N+](C)(C)C)O

InChI 1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/fC5H13NO4P/q-1

InChI_3D 1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(7,8,9)/F:m/E:m/CRV:6+1,8-1/rA:24nCCCCCN+O-O-OOPHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5;s7s8d9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,6,0;1,5,0;-1,5,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;

Duplicates ChEBI295975

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000295750-0000295999/ChEBI295975.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000295750-0000295999/ChEBI295975.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000295750-0000295999/ChEBI295975.sdf

Formula	C₅H₁₃NO₄P
MW	182.14
InChIKey	YHHSONZFOIEMCP-HJBVDWKPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-0.1981
PSA	76.57
MR	40.5955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.08565
PM7_Total_Energy_ev	-2333.90724
PM7_Electronic_Energy_ev	-11827.5248
PM7_Dipole_Debye	23.03184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.738
PM7_LUMO_Energy_ev	2.669
PM7_COSMO_Area_square_ang	188.11
PM7_COSMO_Volue_cubic_ang	205.65
PM7_Electron_Affinity_ev	-2.669
PM7_Ionization_Energy_ev	2.738
PM7_Energy_Gap_ev	5.407
PM7_Global_Hardness_ev	2.7035
PM7_Global_Softness_ev	0.369890882189754
PM7_Chemical_Potential_ev	-0.0345
PM7_Electronigativity_ev	0.0345
PM7_Back_Donation_Energy_ev	-0.675875
PM7_Electrophilicity_ev	0.00022013131126317735
OPENEYE_Name	2-(trimethylammonio)ethyl phosphate
SMILES	C[N+](C)(C)CCOP(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(OCC[N+](C)(C)C)O
InChI	1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/fC5H13NO4P/q-1
InChI_3D	1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(7,8,9)/F:m/E:m/CRV:6+1,8-1/rA:24nCCCCCN+O-O-OOPHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5;s7s8d9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,6,0;1,5,0;-1,5,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;
Duplicates	ChEBI295975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000295750-0000295999/ChEBI295975.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000295750-0000295999/ChEBI295975.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000295750-0000295999/ChEBI295975.sdf