CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10986 (4790)

Formula C₉H₁₅NO₈P

MW 296.19

InChIKey XHFVGHPGDLDEQO-XMOKFLOQNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -0.5354

PSA 163.2

MR 63.1244

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.49698

PM7_Total_Energy_ev -4033.85187

PM7_Electronic_Energy_ev -25173.08418

PM7_Dipole_Debye 14.42905

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.576

PM7_LUMO_Energy_ev 9.851

PM7_COSMO_Area_square_ang 280.27

PM7_COSMO_Volue_cubic_ang 320.67

PM7_Electron_Affinity_ev -9.851

PM7_Ionization_Energy_ev -1.576

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev 5.7135

PM7_Electronigativity_ev -5.7135

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.9449041993957703

OPENEYE_Name 3-[[(2~{R})-2-hydroxy-3,3-dimethyl-4-phosphonatooxy-butanoyl]amino]propanoate

SMILES C(=O)(C(C(C)(C)COP(=O)([O-])[O-])O)NCCC(=O)[O-]

Canonical_SMILES OC(=O)CCNC(=O)[C@@H](C(COP(=O)(O)O)(C)C)O

InChI 1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/fC9H15NO8P/h10H/q-3

InChI_3D 1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,2,8,1,9,10,11,15,17,14,12,13,16,18,19/E:(1,2)(11,12)(15,16,17)/F:m/E:m/rA:34cCCCCCCCCCNO-O-O-OOOOOPHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;s2;;;d1;d2;;s8;s7;s12s13d16s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s17;/rC:;1,3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.5,4.3301,0;2.4641,-3.7321,0;1.0981,-4.0981,0;1,0,0;2,3.4641,0;2.0981,-2.366,0;.366,-1.366,0;.7321,-2.7321,0;1.5981,-3.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;.799,-1.116,0;

Duplicates ChEBI10986

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10986.sdf

Formula	C₉H₁₅NO₈P
MW	296.19
InChIKey	XHFVGHPGDLDEQO-XMOKFLOQNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-0.5354
PSA	163.2
MR	63.1244
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.49698
PM7_Total_Energy_ev	-4033.85187
PM7_Electronic_Energy_ev	-25173.08418
PM7_Dipole_Debye	14.42905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.576
PM7_LUMO_Energy_ev	9.851
PM7_COSMO_Area_square_ang	280.27
PM7_COSMO_Volue_cubic_ang	320.67
PM7_Electron_Affinity_ev	-9.851
PM7_Ionization_Energy_ev	-1.576
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	5.7135
PM7_Electronigativity_ev	-5.7135
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.9449041993957703
OPENEYE_Name	3-[[(2~{R})-2-hydroxy-3,3-dimethyl-4-phosphonatooxy-butanoyl]amino]propanoate
SMILES	C(=O)(C(C(C)(C)COP(=O)([O-])[O-])O)NCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCNC(=O)[C@@H](C(COP(=O)(O)O)(C)C)O
InChI	1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/fC9H15NO8P/h10H/q-3
InChI_3D	1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,2,8,1,9,10,11,15,17,14,12,13,16,18,19/E:(1,2)(11,12)(15,16,17)/F:m/E:m/rA:34cCCCCCCCCCNO-O-O-OOOOOPHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;s2;;;d1;d2;;s8;s7;s12s13d16s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s17;/rC:;1,3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.5,4.3301,0;2.4641,-3.7321,0;1.0981,-4.0981,0;1,0,0;2,3.4641,0;2.0981,-2.366,0;.366,-1.366,0;.7321,-2.7321,0;1.5981,-3.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;.799,-1.116,0;
Duplicates	ChEBI10986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10986.sdf