CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02386_p7 (2652)

Formula C₅H₁₃NO₃P

MW 166.14

InChIKey HGCAUCAWEADMPM-RNLPKPFINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP -0.2218

PSA 94.98

MR 41.1012

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.38588

PM7_Total_Energy_ev -2039.74266

PM7_Electronic_Energy_ev -9691.35884

PM7_Dipole_Debye 14.84978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.791

PM7_LUMO_Energy_ev 5.563

PM7_COSMO_Area_square_ang 190.3

PM7_COSMO_Volue_cubic_ang 197.4

PM7_Electron_Affinity_ev -5.563

PM7_Ionization_Energy_ev 3.791

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev 0.886

PM7_Electronigativity_ev -0.886

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 0.08392088945905495

OPENEYE_Name [(1~{R})-3-methyl-1-phosphonato-butyl]ammonium

SMILES CC(C)CC([NH3+])P(=O)([O-])[O-]

Canonical_SMILES [NH3+][C@H](P(=O)(O)O)CC(C)C

InChI 1/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/p-1/fC5H13NO3P/h6H/q-1

InChI_3D 1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(7,8,9)/F:m/E:m/rA:23cCCCCCN+OO-O-PHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s6;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;-1,3,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;.5,3,0;-1,2.5,0;-1,3.5,0;-1.5,3,0;

Duplicates DB02386_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p7.sdf

Formula	C₅H₁₃NO₃P
MW	166.14
InChIKey	HGCAUCAWEADMPM-RNLPKPFINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	-0.2218
PSA	94.98
MR	41.1012
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.38588
PM7_Total_Energy_ev	-2039.74266
PM7_Electronic_Energy_ev	-9691.35884
PM7_Dipole_Debye	14.84978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.791
PM7_LUMO_Energy_ev	5.563
PM7_COSMO_Area_square_ang	190.3
PM7_COSMO_Volue_cubic_ang	197.4
PM7_Electron_Affinity_ev	-5.563
PM7_Ionization_Energy_ev	3.791
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	0.886
PM7_Electronigativity_ev	-0.886
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	0.08392088945905495
OPENEYE_Name	[(1~{R})-3-methyl-1-phosphonato-butyl]ammonium
SMILES	CC(C)CC([NH3+])P(=O)([O-])[O-]
Canonical_SMILES	[NH3+][C@H](P(=O)(O)O)CC(C)C
InChI	1/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/p-1/fC5H13NO3P/h6H/q-1
InChI_3D	1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(7,8,9)/F:m/E:m/rA:23cCCCCCN+OO-O-PHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;;;;s5d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s6;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;-1,3,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;.5,3,0;-1,2.5,0;-1,3.5,0;-1.5,3,0;
Duplicates	DB02386_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02386_p7.sdf