CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03945 (4240)

Formula C₅H₁₅NO₄P

MW 184.15

InChIKey YHHSONZFOIEMCP-ZNIHKIQSNA-O

Entry_Date 2023-09-01

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP -0.1981

PSA 76.57

MR 40.5955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.53646

PM7_Total_Energy_ev -2355.91877

PM7_Electronic_Energy_ev -11757.02621

PM7_Dipole_Debye 12.85532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.884

PM7_LUMO_Energy_ev -4.433

PM7_COSMO_Area_square_ang 210.76

PM7_COSMO_Volue_cubic_ang 217.59

PM7_Electron_Affinity_ev 4.433

PM7_Ionization_Energy_ev 12.884

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -8.6585

PM7_Electronigativity_ev 8.6585

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 8.871094811264939

OPENEYE_Name trimethyl(2-phosphonooxyethyl)ammonium

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/fC5H15NO4P/h7-8H/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:1,2,3,4,5,6,8,9,7,10,11/E:(1,2,3)(7,8)/CRV:6+1,8-1/rA:26nCCCCCN+OOOOPHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;s9;/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;1.25,5.433,0;-1.25,4.567,0;

Duplicates DB03945

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03945.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03945.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03945.sdf

Formula	C₅H₁₅NO₄P
MW	184.15
InChIKey	YHHSONZFOIEMCP-ZNIHKIQSNA-O
Entry_Date	2023-09-01
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	-0.1981
PSA	76.57
MR	40.5955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.53646
PM7_Total_Energy_ev	-2355.91877
PM7_Electronic_Energy_ev	-11757.02621
PM7_Dipole_Debye	12.85532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.884
PM7_LUMO_Energy_ev	-4.433
PM7_COSMO_Area_square_ang	210.76
PM7_COSMO_Volue_cubic_ang	217.59
PM7_Electron_Affinity_ev	4.433
PM7_Ionization_Energy_ev	12.884
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-8.6585
PM7_Electronigativity_ev	8.6585
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	8.871094811264939
OPENEYE_Name	trimethyl(2-phosphonooxyethyl)ammonium
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/fC5H15NO4P/h7-8H/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:1,2,3,4,5,6,8,9,7,10,11/E:(1,2,3)(7,8)/CRV:6+1,8-1/rA:26nCCCCCN+OOOOPHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;s9;/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;1.25,5.433,0;-1.25,4.567,0;
Duplicates	DB03945
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03945.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03945.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03945.sdf