CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12886 (4848)

Formula C₉H₁₇NO₈P

MW 298.21

InChIKey XHFVGHPGDLDEQO-MQRGVPAGNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP -0.5354

PSA 163.2

MR 63.1244

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.43272

PM7_Total_Energy_ev -4065.71926

PM7_Electronic_Energy_ev -27080.2835

PM7_Dipole_Debye 9.32111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.055

PM7_LUMO_Energy_ev 2.726

PM7_COSMO_Area_square_ang 262.98

PM7_COSMO_Volue_cubic_ang 316.22

PM7_Electron_Affinity_ev -2.726

PM7_Ionization_Energy_ev 6.055

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -1.6645

PM7_Electronigativity_ev 1.6645

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 0.315517623277531

OPENEYE_Name 3-[[(2~{R})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-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-1/fC9H17NO8P/h10,15-16H/q-1

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:3,4,5,6,7,2,8,1,9,10,11,13,15,12,14,16,17,18,19/E:(1,2)(11,12)(15,16,17)/F:3,4,5,6,7,2,8,1,9,10,11,13,15,12,16,17,14,18,19/E:(1,2)(11,12)(15,16)/rA:36cCCCCCCCCCNO-OOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;s2;d1;d2;;s8;;;s7;d14s16s17s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s15;s16;s17;/rC:;1,3.4641,0;-1.5,-2.5981,0;-.134,-2.2321,0;.5,2.5981,0;0,1.7321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.5,4.3301,0;1,0,0;2,3.4641,0;-4.4641,.2679,0;-1.366,-.366,0;-4.0981,-1.0981,0;-3.0981,.634,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-1,.866,0;-1.366,.134,0;-4.5981,-1.0981,0;-2.5981,.634,0;

Duplicates ChEBI12886

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12886.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12886.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12886.sdf

Formula	C₉H₁₇NO₈P
MW	298.21
InChIKey	XHFVGHPGDLDEQO-MQRGVPAGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	-0.5354
PSA	163.2
MR	63.1244
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.43272
PM7_Total_Energy_ev	-4065.71926
PM7_Electronic_Energy_ev	-27080.2835
PM7_Dipole_Debye	9.32111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.055
PM7_LUMO_Energy_ev	2.726
PM7_COSMO_Area_square_ang	262.98
PM7_COSMO_Volue_cubic_ang	316.22
PM7_Electron_Affinity_ev	-2.726
PM7_Ionization_Energy_ev	6.055
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-1.6645
PM7_Electronigativity_ev	1.6645
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	0.315517623277531
OPENEYE_Name	3-[[(2~{R})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-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-1/fC9H17NO8P/h10,15-16H/q-1
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:3,4,5,6,7,2,8,1,9,10,11,13,15,12,14,16,17,18,19/E:(1,2)(11,12)(15,16,17)/F:3,4,5,6,7,2,8,1,9,10,11,13,15,12,16,17,14,18,19/E:(1,2)(11,12)(15,16)/rA:36cCCCCCCCCCNO-OOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;s2;d1;d2;;s8;;;s7;d14s16s17s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s15;s16;s17;/rC:;1,3.4641,0;-1.5,-2.5981,0;-.134,-2.2321,0;.5,2.5981,0;0,1.7321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.5,4.3301,0;1,0,0;2,3.4641,0;-4.4641,.2679,0;-1.366,-.366,0;-4.0981,-1.0981,0;-3.0981,.634,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-1,.866,0;-1.366,.134,0;-4.5981,-1.0981,0;-2.5981,.634,0;
Duplicates	ChEBI12886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12886.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12886.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/ChEBI12886.sdf