CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188751_p7 (103043)

Formula C₈H₁₉N₂O₃

MW 191.25

InChIKey OKYUIKBFUVQYSQ-PBSUKBMMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 0.4656

PSA 75.2

MR 50.1338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.28894

PM7_Total_Energy_ev -2491.00982

PM7_Electronic_Energy_ev -15275.55185

PM7_Dipole_Debye 9.15222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.81

PM7_LUMO_Energy_ev -3.749

PM7_COSMO_Area_square_ang 233.17

PM7_COSMO_Volue_cubic_ang 245

PM7_Electron_Affinity_ev 3.749

PM7_Ionization_Energy_ev 13.81

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -8.7795

PM7_Electronigativity_ev 8.7795

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 7.661228530961137

OPENEYE_Name 3-(~{tert}-butoxycarbonylamino)oxypropylammonium

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

Canonical_SMILES [NH3+]CCCONC(=O)OC(C)(C)C

InChI 1/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)/p+1/fC8H19N2O3/h9-10H/q+1

InChI_3D 1S/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)/p+1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11,13,12/E:(1,2,3)/F:m/E:m/rA:32nCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s4;s6;s1;d1;s1s8;s7s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s9;/rC:;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-1,-3.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1.5,.866,0;-2,-5.1962,0;-.5,-.866,0;1,0,0;-.5,.866,0;0,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-.933,-2.3481,0;-.067,-2.8481,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1,-.866,0;-2.25,-5.6292,0;

Duplicates ChEBI188751_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p7.sdf

Formula	C₈H₁₉N₂O₃
MW	191.25
InChIKey	OKYUIKBFUVQYSQ-PBSUKBMMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	0.4656
PSA	75.2
MR	50.1338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.28894
PM7_Total_Energy_ev	-2491.00982
PM7_Electronic_Energy_ev	-15275.55185
PM7_Dipole_Debye	9.15222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.81
PM7_LUMO_Energy_ev	-3.749
PM7_COSMO_Area_square_ang	233.17
PM7_COSMO_Volue_cubic_ang	245
PM7_Electron_Affinity_ev	3.749
PM7_Ionization_Energy_ev	13.81
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-8.7795
PM7_Electronigativity_ev	8.7795
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	7.661228530961137
OPENEYE_Name	3-(~{tert}-butoxycarbonylamino)oxypropylammonium
SMILES	C(=O)(NOCCC[NH3+])OC(C)(C)C
Canonical_SMILES	[NH3+]CCCONC(=O)OC(C)(C)C
InChI	1/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)/p+1/fC8H19N2O3/h9-10H/q+1
InChI_3D	1S/C8H18N2O3/c1-8(2,3)13-7(11)10-12-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)/p+1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11,13,12/E:(1,2,3)/F:m/E:m/rA:32nCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s4;s6;s1;d1;s1s8;s7s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s9;/rC:;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-1,-3.4641,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1.5,.866,0;-2,-5.1962,0;-.5,-.866,0;1,0,0;-.5,.866,0;0,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-.933,-2.3481,0;-.067,-2.8481,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1,-.866,0;-2.25,-5.6292,0;
Duplicates	ChEBI188751_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188751_p7.sdf