CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192312_s0_p7 (105945)

Formula C₁₆H₂₅N₂O₄

MW 309.38

InChIKey TVZJLAKRXHGVOK-QZQGNUFHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.5165

PSA 95.4

MR 89.1579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.34687

PM7_Total_Energy_ev -3850.72777

PM7_Electronic_Energy_ev -29989.41956

PM7_Dipole_Debye 15.81243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.634

PM7_COSMO_Area_square_ang 328.62

PM7_COSMO_Volue_cubic_ang 389.07

PM7_Electron_Affinity_ev 3.634

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 7.27054237905898

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]ammonium

SMILES c1cc(c2c(c1OCC(C[NH2+]C(C)(C)C)O)CCC(=O)N2)O

Canonical_SMILES O[C@@H](C[NH2+]C(C)(C)C)COc1ccc(c2c1CCC(=O)N2)O

InChI 1/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/p+1/fC16H25N2O4/h17-18H/q+1

InChI_3D 1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/p+1/t10-/m0/s1

AuxInfo 1/1/N:10,11,12,8,2,1,9,13,14,15,3,6,5,7,4,16,18,17,21,20,19,22/E:(1,2,3)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;s7s8;;;;;;s13s14;s10s11s12;s4s7;s13s16;d7;s6;s15;s5s14;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s21;s18;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3212,-4.5049,0;-2.9548,-4.8694,0;-3.9566,-3.1384,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4557,-4.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.0707,-4.9376,0;-4.5716,-4.0721,0;-4.7539,-4.7553,0;-2.522,-4.619,0;-3.3875,-5.1199,0;-2.7043,-5.3022,0;-3.5239,-2.888,0;-4.3894,-3.3889,0;-4.2071,-2.7057,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.8407,-3.0703,0;.4377,2.7685,0;-.6078,-3.7999,0;-2.3397,-3.9357,0;

Duplicates ChEBI192312_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p7.sdf

Formula	C₁₆H₂₅N₂O₄
MW	309.38
InChIKey	TVZJLAKRXHGVOK-QZQGNUFHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.5165
PSA	95.4
MR	89.1579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.34687
PM7_Total_Energy_ev	-3850.72777
PM7_Electronic_Energy_ev	-29989.41956
PM7_Dipole_Debye	15.81243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.634
PM7_COSMO_Area_square_ang	328.62
PM7_COSMO_Volue_cubic_ang	389.07
PM7_Electron_Affinity_ev	3.634
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	7.27054237905898
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]ammonium
SMILES	c1cc(c2c(c1OCC(C[NH2+]C(C)(C)C)O)CCC(=O)N2)O
Canonical_SMILES	O[C@@H](C[NH2+]C(C)(C)C)COc1ccc(c2c1CCC(=O)N2)O
InChI	1/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/p+1/fC16H25N2O4/h17-18H/q+1
InChI_3D	1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/p+1/t10-/m0/s1
AuxInfo	1/1/N:10,11,12,8,2,1,9,13,14,15,3,6,5,7,4,16,18,17,21,20,19,22/E:(1,2,3)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;s7s8;;;;;;s13s14;s10s11s12;s4s7;s13s16;d7;s6;s15;s5s14;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s21;s18;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3212,-4.5049,0;-2.9548,-4.8694,0;-3.9566,-3.1384,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4557,-4.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.0707,-4.9376,0;-4.5716,-4.0721,0;-4.7539,-4.7553,0;-2.522,-4.619,0;-3.3875,-5.1199,0;-2.7043,-5.3022,0;-3.5239,-2.888,0;-4.3894,-3.3889,0;-4.2071,-2.7057,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.8407,-3.0703,0;.4377,2.7685,0;-.6078,-3.7999,0;-2.3397,-3.9357,0;
Duplicates	ChEBI192312_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p7.sdf