CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29512_s0_p7 (8692)

Formula C₇H₁₂NO₉P

MW 285.15

InChIKey ZGCVXINXGQLNFK-PAECEWILNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.06

logP -3.5282

PSA 199.04

MR 56.0956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.75747

PM7_Total_Energy_ev -4044.66699

PM7_Electronic_Energy_ev -24794.24707

PM7_Dipole_Debye 8.827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.191

PM7_LUMO_Energy_ev 6.204

PM7_COSMO_Area_square_ang 239.33

PM7_COSMO_Volue_cubic_ang 272.66

PM7_Electron_Affinity_ev -6.204

PM7_Ionization_Energy_ev 2.191

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev 2.0065

PM7_Electronigativity_ev -2.0065

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 0.47957620607504464

OPENEYE_Name (4~{S},5~{R},6~{S})-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxy-heptanoate

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

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

InChI 1/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/fC7H12NO9P/h8H/q-2

InChI_3D 1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p+1/t3-,5-,6+/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,7,2,8,9,13,14,10,12,11,15,16,17,18/E:(12,13)(14,15,16)/F:m/E:m/rA:30cCCCCCCCN+OOOO-OOO-O-OPHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5s6;s5;d1;d2;;s2;s6;s7;;;s4;d11s15s16s17;s3;s3;s4;s4;s5;s6;s7;s8;s8;s13;s14;s8;/rC:;-.5,-.866,0;-.5,.866,0;2.9641,2.866,0;.366,1.366,0;2.0981,2.366,0;1.2321,1.866,0;-.134,2.2321,0;1,0,0;-1.5,-.866,0;5.5622,4.366,0;0,-1.7321,0;1.5981,3.2321,0;1.7321,1,0;4.1962,4.7321,0;5.1962,3,0;3.8301,3.366,0;4.6962,3.866,0;-.75,1.299,0;-.933,.616,0;3.2141,2.433,0;2.7141,3.299,0;.616,.933,0;2.3481,1.933,0;.9821,2.299,0;-.567,1.9821,0;.299,2.4821,0;1.8481,3.6651,0;2.2321,1,0;-.384,2.6651,0;

Duplicates ChEBI29512_s0_p7;ChEBI194199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p7.sdf

Formula	C₇H₁₂NO₉P
MW	285.15
InChIKey	ZGCVXINXGQLNFK-PAECEWILNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.06
logP	-3.5282
PSA	199.04
MR	56.0956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.75747
PM7_Total_Energy_ev	-4044.66699
PM7_Electronic_Energy_ev	-24794.24707
PM7_Dipole_Debye	8.827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.191
PM7_LUMO_Energy_ev	6.204
PM7_COSMO_Area_square_ang	239.33
PM7_COSMO_Volue_cubic_ang	272.66
PM7_Electron_Affinity_ev	-6.204
PM7_Ionization_Energy_ev	2.191
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	2.0065
PM7_Electronigativity_ev	-2.0065
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	0.47957620607504464
OPENEYE_Name	(4~{S},5~{R},6~{S})-4-azaniumyl-5,6-dihydroxy-2-oxo-7-phosphonatooxy-heptanoate
SMILES	C(=O)(C(=O)[O-])CC(C(C(COP(=O)([O-])[O-])O)O)[NH3+]
Canonical_SMILES	O[C@H]([C@@H]([C@H](CC(=O)C(=O)O)[NH3+])O)COP(=O)(O)O
InChI	1/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/fC7H12NO9P/h8H/q-2
InChI_3D	1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p+1/t3-,5-,6+/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,7,2,8,9,13,14,10,12,11,15,16,17,18/E:(12,13)(14,15,16)/F:m/E:m/rA:30cCCCCCCCN+OOOO-OOO-O-OPHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5s6;s5;d1;d2;;s2;s6;s7;;;s4;d11s15s16s17;s3;s3;s4;s4;s5;s6;s7;s8;s8;s13;s14;s8;/rC:;-.5,-.866,0;-.5,.866,0;2.9641,2.866,0;.366,1.366,0;2.0981,2.366,0;1.2321,1.866,0;-.134,2.2321,0;1,0,0;-1.5,-.866,0;5.5622,4.366,0;0,-1.7321,0;1.5981,3.2321,0;1.7321,1,0;4.1962,4.7321,0;5.1962,3,0;3.8301,3.366,0;4.6962,3.866,0;-.75,1.299,0;-.933,.616,0;3.2141,2.433,0;2.7141,3.299,0;.616,.933,0;2.3481,1.933,0;.9821,2.299,0;-.567,1.9821,0;.299,2.4821,0;1.8481,3.6651,0;2.2321,1,0;-.384,2.6651,0;
Duplicates	ChEBI29512_s0_p7;ChEBI194199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p7.sdf