CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2566_m1_s0_p0 (671)

Formula C₄H₁₂NO₇P₂

MW 248.09

InChIKey OGSPWJRAVKPPFI-WWJVVBPONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -0.5729

PSA 180.93

MR 47.2234

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.2477

PM7_Total_Energy_ev -3263.87631

PM7_Electronic_Energy_ev -16805.28114

PM7_Dipole_Debye 5.28992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.068

PM7_LUMO_Energy_ev 3.473

PM7_COSMO_Area_square_ang 225.44

PM7_COSMO_Volue_cubic_ang 248.67

PM7_Electron_Affinity_ev -3.473

PM7_Ionization_Energy_ev 5.068

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -0.7975

PM7_Electronigativity_ev 0.7975

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 0.07446508020138157

OPENEYE_Name [(1~{S})-4-amino-1-hydroxy-1-phosphono-butyl]-hydroxy-phosphinate

SMILES C(CC(O)(P(=O)([O-])O)P(=O)(O)O)CN

Canonical_SMILES NCCCC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1/fC4H12NO7P2/h7-8,10H/q-1

InChI_3D 1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,10,8,11,12,13,14/E:(7,8,9,10,11,12)(13,14)/gE:(1,2)/F:1,2,3,4,5,9,11,12,8,10,6,7,14,13/E:(7,8)(11,12)/rA:26cCCCCNO-OOOOOOPPHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;s4;;;;s4s6d7s10;s4d8s11s12;s1;s1;s2;s2;s3;s3;s5;s5;s9;s10;s11;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,-1,0;1,-1,0;3,-1,0;2,1,0;2,-2,0;3,1,0;4,0,0;2,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.25,-.433,0;-2.25,.433,0;1.567,1.25,0;2.433,-2.25,0;3.433,1.25,0;4.25,-.433,0;

Duplicates ChEBI2566_m1_s0_p0;ChEBI50647_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m1_s0_p0.sdf

Formula	C₄H₁₂NO₇P₂
MW	248.09
InChIKey	OGSPWJRAVKPPFI-WWJVVBPONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-0.5729
PSA	180.93
MR	47.2234
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.2477
PM7_Total_Energy_ev	-3263.87631
PM7_Electronic_Energy_ev	-16805.28114
PM7_Dipole_Debye	5.28992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.068
PM7_LUMO_Energy_ev	3.473
PM7_COSMO_Area_square_ang	225.44
PM7_COSMO_Volue_cubic_ang	248.67
PM7_Electron_Affinity_ev	-3.473
PM7_Ionization_Energy_ev	5.068
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-0.7975
PM7_Electronigativity_ev	0.7975
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	0.07446508020138157
OPENEYE_Name	[(1~{S})-4-amino-1-hydroxy-1-phosphono-butyl]-hydroxy-phosphinate
SMILES	C(CC(O)(P(=O)([O-])O)P(=O)(O)O)CN
Canonical_SMILES	NCCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1/fC4H12NO7P2/h7-8,10H/q-1
InChI_3D	1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,10,8,11,12,13,14/E:(7,8,9,10,11,12)(13,14)/gE:(1,2)/F:1,2,3,4,5,9,11,12,8,10,6,7,14,13/E:(7,8)(11,12)/rA:26cCCCCNO-OOOOOOPPHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;s4;;;;s4s6d7s10;s4d8s11s12;s1;s1;s2;s2;s3;s3;s5;s5;s9;s10;s11;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,-1,0;1,-1,0;3,-1,0;2,1,0;2,-2,0;3,1,0;4,0,0;2,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.25,-.433,0;-2.25,.433,0;1.567,1.25,0;2.433,-2.25,0;3.433,1.25,0;4.25,-.433,0;
Duplicates	ChEBI2566_m1_s0_p0;ChEBI50647_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2566_m1_s0_p0.sdf