CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20993_p7 (7288)

Formula C₆H₁₄NO₅

MW 180.18

InChIKey FZHXIRIBWMQPQF-VZMSYJBLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.71

logP -4.1292

PSA 125.63

MR 39.7683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.28038

PM7_Total_Energy_ev -2581.77008

PM7_Electronic_Energy_ev -14051.00922

PM7_Dipole_Debye 5.1376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.417

PM7_LUMO_Energy_ev -4.226

PM7_COSMO_Area_square_ang 195.74

PM7_COSMO_Volue_cubic_ang 209.09

PM7_Electron_Affinity_ev 4.226

PM7_Ionization_Energy_ev 14.417

PM7_Energy_Gap_ev 10.191

PM7_Global_Hardness_ev 5.0955

PM7_Global_Softness_ev 0.19625159454420568

PM7_Chemical_Potential_ev -9.3215

PM7_Electronigativity_ev 9.3215

PM7_Back_Donation_Energy_ev -1.273875

PM7_Electrophilicity_ev 8.526186071043076

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]ammonium

SMILES C(=O)C(C(C(C(CO)O)O)O)[NH3+]

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

InChI 1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/p+1/fC6H14NO5/h7H/q+1

InChI_3D 1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/p+1/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s2;s4;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s7;/rC:;-3.9641,1.134,0;-.5,-.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-4.8301,1.634,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-1.7321,1,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-4.8301,2.134,0;-4.0981,-.2321,0;-1.616,-1.6651,0;-1.9821,1.433,0;.799,-1.616,0;

Duplicates ChEBI20993_p7;ChEBI27503_p7;ChEBI60313_p7;ChEBI131195_s0_t1;ChEBI177035_m2_s0_p7;ChEBI194163_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p7.sdf

Formula	C₆H₁₄NO₅
MW	180.18
InChIKey	FZHXIRIBWMQPQF-VZMSYJBLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.71
logP	-4.1292
PSA	125.63
MR	39.7683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.28038
PM7_Total_Energy_ev	-2581.77008
PM7_Electronic_Energy_ev	-14051.00922
PM7_Dipole_Debye	5.1376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.417
PM7_LUMO_Energy_ev	-4.226
PM7_COSMO_Area_square_ang	195.74
PM7_COSMO_Volue_cubic_ang	209.09
PM7_Electron_Affinity_ev	4.226
PM7_Ionization_Energy_ev	14.417
PM7_Energy_Gap_ev	10.191
PM7_Global_Hardness_ev	5.0955
PM7_Global_Softness_ev	0.19625159454420568
PM7_Chemical_Potential_ev	-9.3215
PM7_Electronigativity_ev	9.3215
PM7_Back_Donation_Energy_ev	-1.273875
PM7_Electrophilicity_ev	8.526186071043076
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]ammonium
SMILES	C(=O)C(C(C(C(CO)O)O)O)[NH3+]
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)[NH3+])O)O)O
InChI	1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/p+1/fC6H14NO5/h7H/q+1
InChI_3D	1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/p+1/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s2;s4;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s7;/rC:;-3.9641,1.134,0;-.5,-.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-4.8301,1.634,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-1.7321,1,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-4.8301,2.134,0;-4.0981,-.2321,0;-1.616,-1.6651,0;-1.9821,1.433,0;.799,-1.616,0;
Duplicates	ChEBI20993_p7;ChEBI27503_p7;ChEBI60313_p7;ChEBI131195_s0_t1;ChEBI177035_m2_s0_p7;ChEBI194163_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p7.sdf