CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191068 (104927)

Formula C₉H₁₅NO₆

MW 233.22

InChIKey KAJBMCZQVSQJDE-OXWFUWDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.8299

PSA 112.93

MR 53.4343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.24788

PM7_Total_Energy_ev -3267.71175

PM7_Electronic_Energy_ev -19376.7881

PM7_Dipole_Debye 4.65414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.28

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 257.36

PM7_COSMO_Volue_cubic_ang 274.96

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 10.28

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 2.4032401037206204

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)butanedioic acid

SMILES C(=O)(CC(C(=O)O)NC(=O)OC(C)(C)C)O

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

InChI 1/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/f/h10-11,13H

InChI_3D 1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,9,10,11,14,12,15,13,16/E:(1,2,3)(11,12)(13,14)/F:4,5,6,7,8,1,2,3,9,10,14,11,15,12,13,16/E:(1,2,3)/rA:31cCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s5s6;s3s8;d1;d2;d3;s1;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s14;s15;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;3.3301,-1.2321,0;1.9641,-.866,0;2.9641,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2.4641,-1.7321,0;-.134,-2.2321,0;1,0,0;-1,-3.4641,0;.7321,-.7321,0;-.5,.866,0;-2.5,-2.5981,0;1.5981,-2.2321,0;3.5801,-1.6651,0;3.0801,-.799,0;3.7631,-.9821,0;1.5311,-1.116,0;2.3971,-.616,0;1.7141,-.433,0;2.5311,-2.8481,0;3.3971,-2.3481,0;3.2141,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.134,-2.7321,0;-.25,1.299,0;-2.75,-3.0311,0;

Duplicates ChEBI191068

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191068.sdf

Formula	C₉H₁₅NO₆
MW	233.22
InChIKey	KAJBMCZQVSQJDE-OXWFUWDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.8299
PSA	112.93
MR	53.4343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.24788
PM7_Total_Energy_ev	-3267.71175
PM7_Electronic_Energy_ev	-19376.7881
PM7_Dipole_Debye	4.65414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.28
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	257.36
PM7_COSMO_Volue_cubic_ang	274.96
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	10.28
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	2.4032401037206204
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H](C(=O)O)CC(=O)O
InChI	1/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/f/h10-11,13H
InChI_3D	1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,9,10,11,14,12,15,13,16/E:(1,2,3)(11,12)(13,14)/F:4,5,6,7,8,1,2,3,9,10,14,11,15,12,13,16/E:(1,2,3)/rA:31cCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s5s6;s3s8;d1;d2;d3;s1;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s14;s15;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;3.3301,-1.2321,0;1.9641,-.866,0;2.9641,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;2.4641,-1.7321,0;-.134,-2.2321,0;1,0,0;-1,-3.4641,0;.7321,-.7321,0;-.5,.866,0;-2.5,-2.5981,0;1.5981,-2.2321,0;3.5801,-1.6651,0;3.0801,-.799,0;3.7631,-.9821,0;1.5311,-1.116,0;2.3971,-.616,0;1.7141,-.433,0;2.5311,-2.8481,0;3.3971,-2.3481,0;3.2141,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.134,-2.7321,0;-.25,1.299,0;-2.75,-3.0311,0;
Duplicates	ChEBI191068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191068.sdf