CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195570_p7 (108605)

Formula C₆H₁₅N₂O₅P

MW 226.17

InChIKey UGPVGRMTKQLUNS-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -2.355

PSA 148.92

MR 51.1583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.49614

PM7_Total_Energy_ev -2964.67733

PM7_Electronic_Energy_ev -17798.9788

PM7_Dipole_Debye 9.73221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 203.88

PM7_COSMO_Volue_cubic_ang 230.33

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 9.855

PM7_Global_Hardness_ev 4.9275

PM7_Global_Softness_ev 0.20294266869609334

PM7_Chemical_Potential_ev -4.1085

PM7_Electronigativity_ev 4.1085

PM7_Back_Donation_Energy_ev -1.231875

PM7_Electrophilicity_ev 1.7128130136986301

OPENEYE_Name [(2~{S})-2,6-bis(azaniumyl)hexanoyl] phosphate

SMILES C(=O)(C(CCCC[NH3+])[NH3+])OP(=O)([O-])[O-]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)OP(=O)(O)O)[NH3+]

InChI 1/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/f/h7-8H

InChI_3D 1S/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/p+2/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:29cCCCCCCN+N+OOO-O-OPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;;;;s1;d10s11s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-5.2631,1.884,0;.799,-1.616,0;

Duplicates ChEBI195570_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p7.sdf

Formula	C₆H₁₅N₂O₅P
MW	226.17
InChIKey	UGPVGRMTKQLUNS-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-2.355
PSA	148.92
MR	51.1583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.49614
PM7_Total_Energy_ev	-2964.67733
PM7_Electronic_Energy_ev	-17798.9788
PM7_Dipole_Debye	9.73221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	203.88
PM7_COSMO_Volue_cubic_ang	230.33
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	9.855
PM7_Global_Hardness_ev	4.9275
PM7_Global_Softness_ev	0.20294266869609334
PM7_Chemical_Potential_ev	-4.1085
PM7_Electronigativity_ev	4.1085
PM7_Back_Donation_Energy_ev	-1.231875
PM7_Electrophilicity_ev	1.7128130136986301
OPENEYE_Name	[(2~{S})-2,6-bis(azaniumyl)hexanoyl] phosphate
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)OP(=O)(O)O)[NH3+]
InChI	1/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/f/h7-8H
InChI_3D	1S/C6H15N2O5P/c7-4-2-1-3-5(8)6(9)13-14(10,11)12/h5H,1-4,7-8H2,(H2,10,11,12)/p+2/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:29cCCCCCCN+N+OOO-O-OPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;;;;s1;d10s11s12s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-5.2631,1.884,0;.799,-1.616,0;
Duplicates	ChEBI195570_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195570_p7.sdf