CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29512_s0_p0 (8691)

Formula C₇H₁₄NO₉P

MW 287.16

InChIKey ZGCVXINXGQLNFK-FROQBHARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.1

logP -2.1111

PSA 197.42

MR 54.8379

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.99219

PM7_Total_Energy_ev -4071.37814

PM7_Electronic_Energy_ev -24805.29556

PM7_Dipole_Debye 2.80005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.986

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 257.56

PM7_COSMO_Volue_cubic_ang 292.16

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.986

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -5.5845

PM7_Electronigativity_ev 5.5845

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 3.542728643644212

OPENEYE_Name (4~{S},5~{R},6~{S})-4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxy-heptanoic acid

SMILES C(=O)(C(=O)O)CC(C(C(COP(=O)(O)O)O)O)N

Canonical_SMILES N[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)CC(=O)C(=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)/f/h12,14-15H

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)/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:3,4,5,1,6,7,2,8,9,13,14,12,10,15,16,11,17,18/E:(14,15)/rA:32cCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5s6;s5;d1;d2;;s2;s6;s7;;;s4;d11s15s16s17;s3;s3;s4;s4;s5;s6;s7;s8;s8;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;-1.866,1.2321,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;0,-1.7321,0;-2.866,2.9641,0;-.634,3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-3,5.1962,0;-3.5,6.0622,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-.567,1.9821,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.866,.7321,0;-2.299,1.4821,0;-.25,-2.1651,0;-3.299,3.2141,0;-.201,2.8481,0;-4.799,5.8122,0;-2.201,6.3122,0;

Duplicates ChEBI29512_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p0.sdf

Formula	C₇H₁₄NO₉P
MW	287.16
InChIKey	ZGCVXINXGQLNFK-FROQBHARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.1
logP	-2.1111
PSA	197.42
MR	54.8379
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.99219
PM7_Total_Energy_ev	-4071.37814
PM7_Electronic_Energy_ev	-24805.29556
PM7_Dipole_Debye	2.80005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.986
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	257.56
PM7_COSMO_Volue_cubic_ang	292.16
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.986
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-5.5845
PM7_Electronigativity_ev	5.5845
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	3.542728643644212
OPENEYE_Name	(4~{S},5~{R},6~{S})-4-amino-5,6-dihydroxy-2-oxo-7-phosphonooxy-heptanoic acid
SMILES	C(=O)(C(=O)O)CC(C(C(COP(=O)(O)O)O)O)N
Canonical_SMILES	N[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)CC(=O)C(=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)/f/h12,14-15H
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)/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:3,4,5,1,6,7,2,8,9,13,14,12,10,15,16,11,17,18/E:(14,15)/rA:32cCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5s6;s5;d1;d2;;s2;s6;s7;;;s4;d11s15s16s17;s3;s3;s4;s4;s5;s6;s7;s8;s8;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;-1.866,1.2321,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;0,-1.7321,0;-2.866,2.9641,0;-.634,3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-3,5.1962,0;-3.5,6.0622,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-.567,1.9821,0;-1.567,3.7141,0;-1.933,2.3481,0;-1.866,.7321,0;-2.299,1.4821,0;-.25,-2.1651,0;-3.299,3.2141,0;-.201,2.8481,0;-4.799,5.8122,0;-2.201,6.3122,0;
Duplicates	ChEBI29512_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29512_s0_p0.sdf