CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184085_p7 (98826)

Formula C₉H₂₀NO₃

MW 190.26

InChIKey FJJWGZOCZQHVEO-HRXYKAQWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP -0.0265

PSA 63.17

MR 51.7501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.40058

PM7_Total_Energy_ev -2441.40682

PM7_Electronic_Energy_ev -15374.20155

PM7_Dipole_Debye 8.93178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.637

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 233.95

PM7_COSMO_Volue_cubic_ang 261.85

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 13.637

PM7_Energy_Gap_ev 9.404

PM7_Global_Hardness_ev 4.702

PM7_Global_Softness_ev 0.21267545725223308

PM7_Chemical_Potential_ev -8.935

PM7_Electronigativity_ev 8.935

PM7_Back_Donation_Energy_ev -1.1755

PM7_Electrophilicity_ev 8.48939015312633

OPENEYE_Name [(1~{S},2~{R})-2-~{tert}-butoxy-1-methoxycarbonyl-propyl]ammonium

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

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

InChI 1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/p+1/fC9H20NO3/h10H/q+1

InChI_3D 1S/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/p+1/t6-,7+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,8,7,1,9,10,11,12,13/E:(2,3,4)/F:m/E:m/rA:33cCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s4s5;s7;d1;s1s6;s8s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s10;s10;/rC:;1.2321,-1.866,0;-1.134,-3.9641,0;-1.5,-2.5981,0;.2321,-3.5981,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-.634,-3.0981,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.6651,-2.116,0;1.4821,-1.433,0;-1.567,-3.7141,0;-.701,-4.2141,0;-1.384,-4.3971,0;-1.75,-3.0311,0;-1.25,-2.1651,0;-1.933,-2.3481,0;-.0179,-4.0311,0;.4821,-3.1651,0;.6651,-3.8481,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;

Duplicates ChEBI184085_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p7.sdf

Formula	C₉H₂₀NO₃
MW	190.26
InChIKey	FJJWGZOCZQHVEO-HRXYKAQWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	-0.0265
PSA	63.17
MR	51.7501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.40058
PM7_Total_Energy_ev	-2441.40682
PM7_Electronic_Energy_ev	-15374.20155
PM7_Dipole_Debye	8.93178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.637
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	233.95
PM7_COSMO_Volue_cubic_ang	261.85
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	13.637
PM7_Energy_Gap_ev	9.404
PM7_Global_Hardness_ev	4.702
PM7_Global_Softness_ev	0.21267545725223308
PM7_Chemical_Potential_ev	-8.935
PM7_Electronigativity_ev	8.935
PM7_Back_Donation_Energy_ev	-1.1755
PM7_Electrophilicity_ev	8.48939015312633
OPENEYE_Name	[(1~{S},2~{R})-2-~{tert}-butoxy-1-methoxycarbonyl-propyl]ammonium
SMILES	C(=O)(C(C(C)OC(C)(C)C)[NH3+])OC
Canonical_SMILES	COC(=O)[C@H]([C@H](OC(C)(C)C)C)[NH3+]
InChI	1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/p+1/fC9H20NO3/h10H/q+1
InChI_3D	1S/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/p+1/t6-,7+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,8,7,1,9,10,11,12,13/E:(2,3,4)/F:m/E:m/rA:33cCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s4s5;s7;d1;s1s6;s8s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s10;s10;/rC:;1.2321,-1.866,0;-1.134,-3.9641,0;-1.5,-2.5981,0;.2321,-3.5981,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-.634,-3.0981,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.6651,-2.116,0;1.4821,-1.433,0;-1.567,-3.7141,0;-.701,-4.2141,0;-1.384,-4.3971,0;-1.75,-3.0311,0;-1.25,-2.1651,0;-1.933,-2.3481,0;-.0179,-4.0311,0;.4821,-3.1651,0;.6651,-3.8481,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;
Duplicates	ChEBI184085_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184085_p7.sdf