CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32571_p7 (10343)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey UEHGPSGGFKLPTD-YGEPOTBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -3.1016

PSA 105.4

MR 38.6065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.28956

PM7_Total_Energy_ev -2286.80376

PM7_Electronic_Energy_ev -12200.83516

PM7_Dipole_Debye 4.71291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.014

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 189.1

PM7_COSMO_Volue_cubic_ang 199.14

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 14.014

PM7_Energy_Gap_ev 10.324

PM7_Global_Hardness_ev 5.162

PM7_Global_Softness_ev 0.19372336303758234

PM7_Chemical_Potential_ev -8.852

PM7_Electronigativity_ev 8.852

PM7_Back_Donation_Energy_ev -1.2905

PM7_Electrophilicity_ev 7.589878341728013

OPENEYE_Name [(1~{R},2~{S},3~{S})-2,3-dihydroxy-1-[(1~{R})-1-hydroxyethyl]-4-oxo-butyl]ammonium

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

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

InChI 1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:2,1,5,3,4,6,7,8,10,9,11/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s4;d1;s3;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.634,-3.0981,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.567,-1.9821,0;-.884,-3.5311,0;-.384,-2.6651,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.201,-3.3481,0;

Duplicates ChEBI32571_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	UEHGPSGGFKLPTD-YGEPOTBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-3.1016
PSA	105.4
MR	38.6065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.28956
PM7_Total_Energy_ev	-2286.80376
PM7_Electronic_Energy_ev	-12200.83516
PM7_Dipole_Debye	4.71291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.014
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	189.1
PM7_COSMO_Volue_cubic_ang	199.14
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	14.014
PM7_Energy_Gap_ev	10.324
PM7_Global_Hardness_ev	5.162
PM7_Global_Softness_ev	0.19372336303758234
PM7_Chemical_Potential_ev	-8.852
PM7_Electronigativity_ev	8.852
PM7_Back_Donation_Energy_ev	-1.2905
PM7_Electrophilicity_ev	7.589878341728013
OPENEYE_Name	[(1~{R},2~{S},3~{S})-2,3-dihydroxy-1-[(1~{R})-1-hydroxyethyl]-4-oxo-butyl]ammonium
SMILES	C(=O)C(C(C(C(C)O)[NH3+])O)O
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@H](O)C)[NH3+])O)O
InChI	1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:2,1,5,3,4,6,7,8,10,9,11/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s4;d1;s3;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s7;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.634,-3.0981,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.567,-1.9821,0;-.884,-3.5311,0;-.384,-2.6651,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.201,-3.3481,0;
Duplicates	ChEBI32571_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32571_p7.sdf