CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31887 (9870)

Formula C₈H₁₄NO₈P

MW 283.17

InChIKey ZSQUJRWIOUMROC-DYOBRAQHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -0.2272

PSA 160.04

MR 57.6156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.22892

PM7_Total_Energy_ev -3900.80111

PM7_Electronic_Energy_ev -23642.30361

PM7_Dipole_Debye 7.19506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 264.06

PM7_COSMO_Volue_cubic_ang 296.88

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 9.677

PM7_Global_Hardness_ev 4.8385

PM7_Global_Softness_ev 0.2066756226103131

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.209625

PM7_Electrophilicity_ev 2.6536691381626536

OPENEYE_Name (2~{S})-2-acetamido-6-oxo-6-phosphonooxy-hexanoic acid

SMILES C(=O)(C)NC(C(=O)O)CCCC(=O)OP(=O)(O)O

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CCCC(=O)OP(=O)(O)O

InChI 1/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/f/h9,12,14-15H

InChI_3D 1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1

AuxInfo 1/1/N:4,6,7,5,1,8,2,3,9,10,11,12,14,13,15,16,17,18/E:(12,13)(14,15,16)/F:4,6,7,5,1,8,2,3,9,10,11,14,12,15,16,13,17,18/E:(14,15)/rA:32cCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s3s7;s1s8;d1;d2;d3;;s3;;;s2;d13s15s16s17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s14;s15;s16;/rC:;2,5.1962,0;-.866,2.2321,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;1.5,6.0622,0;-1.7321,1.7321,0;4,6.9282,0;-.866,3.2321,0;2.634,6.5622,0;4.366,5.5622,0;3,5.1962,0;3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.067,4.5801,0;1.933,4.0801,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2.634,7.0622,0;4.366,5.0622,0;

Duplicates ChEBI31887

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31887.sdf

Formula	C₈H₁₄NO₈P
MW	283.17
InChIKey	ZSQUJRWIOUMROC-DYOBRAQHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-0.2272
PSA	160.04
MR	57.6156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.22892
PM7_Total_Energy_ev	-3900.80111
PM7_Electronic_Energy_ev	-23642.30361
PM7_Dipole_Debye	7.19506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	264.06
PM7_COSMO_Volue_cubic_ang	296.88
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	9.677
PM7_Global_Hardness_ev	4.8385
PM7_Global_Softness_ev	0.2066756226103131
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.209625
PM7_Electrophilicity_ev	2.6536691381626536
OPENEYE_Name	(2~{S})-2-acetamido-6-oxo-6-phosphonooxy-hexanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCC(=O)OP(=O)(O)O
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCCC(=O)OP(=O)(O)O
InChI	1/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/f/h9,12,14-15H
InChI_3D	1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1
AuxInfo	1/1/N:4,6,7,5,1,8,2,3,9,10,11,12,14,13,15,16,17,18/E:(12,13)(14,15,16)/F:4,6,7,5,1,8,2,3,9,10,11,14,12,15,16,13,17,18/E:(14,15)/rA:32cCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s3s7;s1s8;d1;d2;d3;;s3;;;s2;d13s15s16s17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s14;s15;s16;/rC:;2,5.1962,0;-.866,2.2321,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;1.5,6.0622,0;-1.7321,1.7321,0;4,6.9282,0;-.866,3.2321,0;2.634,6.5622,0;4.366,5.5622,0;3,5.1962,0;3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.067,4.5801,0;1.933,4.0801,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2.634,7.0622,0;4.366,5.0622,0;
Duplicates	ChEBI31887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31887.sdf