CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48482_s0_p7 (14011)

Formula C₁₉H₁₉N₂O₃

MW 323.37

InChIKey RARAOODWVODFGU-KJANAIHFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.3531

PSA 76.06

MR 92.8961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.15816

PM7_Total_Energy_ev -3840.51898

PM7_Electronic_Energy_ev -28111.71447

PM7_Dipole_Debye 25.29448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.011

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 352.19

PM7_COSMO_Volue_cubic_ang 391.52

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 11.011

PM7_Energy_Gap_ev 6.725

PM7_Global_Hardness_ev 3.3625

PM7_Global_Softness_ev 0.29739776951672864

PM7_Chemical_Potential_ev -7.6485

PM7_Electronigativity_ev 7.6485

PM7_Back_Donation_Energy_ev -0.840625

PM7_Electrophilicity_ev 8.698818178438662

OPENEYE_Name [(1~{S})-2-methoxy-2-oxo-1-[(2-phenoxy-6-quinolyl)methyl]ethyl]ammonium

SMILES c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)[NH3+]

Canonical_SMILES COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)Oc1ccccc1)[NH3+]

InChI 1/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3/p+1/fC19H19N2O3/h20H/q+1

InChI_3D 1S/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,3,7,8,5,4,6,9,10,18,12,11,14,19,13,15,16,21,20,22,24,23/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;;;s12;s16s18;s13d15;s19;d16;s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s21;s21;s21;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;4.3588,2.4968,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.2344,1.5948,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.2319,-.1387,0;4.3535,1.4968,0;-1.7331,.7295,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;-3.0285,-1.7544,0;-2.3452,-1.9365,0;

Duplicates ChEBI48482_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p7.sdf

Formula	C₁₉H₁₉N₂O₃
MW	323.37
InChIKey	RARAOODWVODFGU-KJANAIHFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.3531
PSA	76.06
MR	92.8961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.15816
PM7_Total_Energy_ev	-3840.51898
PM7_Electronic_Energy_ev	-28111.71447
PM7_Dipole_Debye	25.29448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.011
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	352.19
PM7_COSMO_Volue_cubic_ang	391.52
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	11.011
PM7_Energy_Gap_ev	6.725
PM7_Global_Hardness_ev	3.3625
PM7_Global_Softness_ev	0.29739776951672864
PM7_Chemical_Potential_ev	-7.6485
PM7_Electronigativity_ev	7.6485
PM7_Back_Donation_Energy_ev	-0.840625
PM7_Electrophilicity_ev	8.698818178438662
OPENEYE_Name	[(1~{S})-2-methoxy-2-oxo-1-[(2-phenoxy-6-quinolyl)methyl]ethyl]ammonium
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)[NH3+]
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)Oc1ccccc1)[NH3+]
InChI	1/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3/p+1/fC19H19N2O3/h20H/q+1
InChI_3D	1S/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,3,7,8,5,4,6,9,10,18,12,11,14,19,13,15,16,21,20,22,24,23/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2;d3;d4;;s4s10;s5d10;s6d11;d7s8;s9;;;s12;s16s18;s13d15;s19;d16;s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s21;s21;s21;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;4.3588,2.4968,0;3.4848,1.0014,0;-2.2319,-.1372,0;-2.2344,1.5948,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.2319,-.1387,0;4.3535,1.4968,0;-1.7331,.7295,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8017,1.8454,0;-2.667,1.3442,0;-2.485,2.0274,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.4799,-1.4352,0;-2.8465,-1.0712,0;-3.0285,-1.7544,0;-2.3452,-1.9365,0;
Duplicates	ChEBI48482_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p7.sdf