CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16463_p7 (5664)

Formula C₃H₉NO₄P

MW 154.08

InChIKey HZDCAHRLLXEQFY-DQCNDPDONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -1.7111

PSA 93.18

MR 32.6665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.04741

PM7_Total_Energy_ev -2035.60811

PM7_Electronic_Energy_ev -8814.13425

PM7_Dipole_Debye 11.37872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.18

PM7_LUMO_Energy_ev 5.234

PM7_COSMO_Area_square_ang 158.15

PM7_COSMO_Volue_cubic_ang 155.76

PM7_Electron_Affinity_ev -5.234

PM7_Ionization_Energy_ev 4.18

PM7_Energy_Gap_ev 9.414

PM7_Global_Hardness_ev 4.707

PM7_Global_Softness_ev 0.21244954323348206

PM7_Chemical_Potential_ev 0.527

PM7_Electronigativity_ev -0.527

PM7_Back_Donation_Energy_ev -1.17675

PM7_Electrophilicity_ev 0.029501699596345868

OPENEYE_Name 2-(methylammonio)ethyl phosphate

SMILES C[NH2+]CCOP(=O)([O-])[O-]

Canonical_SMILES OP(=O)(OCC[NH2+]C)O

InChI 1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1/fC3H9NO4P/h4H/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:m/E:m/rA:18nCCCN+OO-O-OPHHHHHHHHH/rB:;s2;s1s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;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;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;.5,1,0;

Duplicates ChEBI16463_p7;ChEBI57781

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p7.sdf

Formula	C₃H₉NO₄P
MW	154.08
InChIKey	HZDCAHRLLXEQFY-DQCNDPDONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-1.7111
PSA	93.18
MR	32.6665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.04741
PM7_Total_Energy_ev	-2035.60811
PM7_Electronic_Energy_ev	-8814.13425
PM7_Dipole_Debye	11.37872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.18
PM7_LUMO_Energy_ev	5.234
PM7_COSMO_Area_square_ang	158.15
PM7_COSMO_Volue_cubic_ang	155.76
PM7_Electron_Affinity_ev	-5.234
PM7_Ionization_Energy_ev	4.18
PM7_Energy_Gap_ev	9.414
PM7_Global_Hardness_ev	4.707
PM7_Global_Softness_ev	0.21244954323348206
PM7_Chemical_Potential_ev	0.527
PM7_Electronigativity_ev	-0.527
PM7_Back_Donation_Energy_ev	-1.17675
PM7_Electrophilicity_ev	0.029501699596345868
OPENEYE_Name	2-(methylammonio)ethyl phosphate
SMILES	C[NH2+]CCOP(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(OCC[NH2+]C)O
InChI	1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1/fC3H9NO4P/h4H/q-1
InChI_3D	1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:m/E:m/rA:18nCCCN+OO-O-OPHHHHHHHHH/rB:;s2;s1s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;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;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;.5,1,0;
Duplicates	ChEBI16463_p7;ChEBI57781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16463_p7.sdf