CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191234_p7 (105078)

Formula C₉H₁₉N₂O₃

MW 203.26

InChIKey VVOPSEUXHSUTJS-NORHVTFNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP -0.0956

PSA 97.03

MR 53.5725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.47312

PM7_Total_Energy_ev -2615.59576

PM7_Electronic_Energy_ev -16643.22414

PM7_Dipole_Debye 5.9409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.35

PM7_LUMO_Energy_ev -3.318

PM7_COSMO_Area_square_ang 235.87

PM7_COSMO_Volue_cubic_ang 263.35

PM7_Electron_Affinity_ev 3.318

PM7_Ionization_Energy_ev 14.35

PM7_Energy_Gap_ev 11.032

PM7_Global_Hardness_ev 5.516

PM7_Global_Softness_ev 0.18129079042784627

PM7_Chemical_Potential_ev -8.834

PM7_Electronigativity_ev 8.834

PM7_Back_Donation_Energy_ev -1.379

PM7_Electrophilicity_ev 7.073926395939086

OPENEYE_Name [(1~{S})-4-amino-1-~{tert}-butoxycarbonyl-4-oxo-butyl]ammonium

SMILES C(=O)(CCC(C(=O)OC(C)(C)C)[NH3+])N

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

InChI 1/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/p+1/fC9H19N2O3/h10H,11H2/q+1

InChI_3D 1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,7,6,8,1,2,9,11,10,12,13,14/E:(1,2,3)/F:m/E:m/rA:33cCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s1;s8;d1;d2;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;/rC:;-.634,-3.0981,0;1.9641,-3.5981,0;.5981,-3.9641,0;1.5981,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1.0981,-3.0981,0;-.5,.866,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;2.2141,-3.1651,0;1.7141,-4.0311,0;2.3971,-3.8481,0;.1651,-3.7141,0;1.0311,-4.2141,0;.3481,-4.3971,0;1.1651,-1.9821,0;2.0311,-2.4821,0;1.8481,-1.799,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI191234_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p7.sdf

Formula	C₉H₁₉N₂O₃
MW	203.26
InChIKey	VVOPSEUXHSUTJS-NORHVTFNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	-0.0956
PSA	97.03
MR	53.5725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.47312
PM7_Total_Energy_ev	-2615.59576
PM7_Electronic_Energy_ev	-16643.22414
PM7_Dipole_Debye	5.9409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.35
PM7_LUMO_Energy_ev	-3.318
PM7_COSMO_Area_square_ang	235.87
PM7_COSMO_Volue_cubic_ang	263.35
PM7_Electron_Affinity_ev	3.318
PM7_Ionization_Energy_ev	14.35
PM7_Energy_Gap_ev	11.032
PM7_Global_Hardness_ev	5.516
PM7_Global_Softness_ev	0.18129079042784627
PM7_Chemical_Potential_ev	-8.834
PM7_Electronigativity_ev	8.834
PM7_Back_Donation_Energy_ev	-1.379
PM7_Electrophilicity_ev	7.073926395939086
OPENEYE_Name	[(1~{S})-4-amino-1-~{tert}-butoxycarbonyl-4-oxo-butyl]ammonium
SMILES	C(=O)(CCC(C(=O)OC(C)(C)C)[NH3+])N
Canonical_SMILES	[NH3+][C@H](C(=O)OC(C)(C)C)CCC(=O)N
InChI	1/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/p+1/fC9H19N2O3/h10H,11H2/q+1
InChI_3D	1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,7,6,8,1,2,9,11,10,12,13,14/E:(1,2,3)/F:m/E:m/rA:33cCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s1;s8;d1;d2;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;/rC:;-.634,-3.0981,0;1.9641,-3.5981,0;.5981,-3.9641,0;1.5981,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1.0981,-3.0981,0;-.5,.866,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;2.2141,-3.1651,0;1.7141,-4.0311,0;2.3971,-3.8481,0;.1651,-3.7141,0;1.0311,-4.2141,0;.3481,-4.3971,0;1.1651,-1.9821,0;2.0311,-2.4821,0;1.8481,-1.799,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI191234_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p7.sdf