CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48482_s0_p0 (14010)

Formula C₁₉H₁₈N₂O₃

MW 322.36

InChIKey RARAOODWVODFGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.7702

PSA 74.44

MR 91.6384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.66805

PM7_Total_Energy_ev -3833.846

PM7_Electronic_Energy_ev -28091.62763

PM7_Dipole_Debye 3.9562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 345.82

PM7_COSMO_Volue_cubic_ang 384.36

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 3.275277039063494

OPENEYE_Name methyl (2~{S})-2-amino-3-(2-phenoxy-6-quinolyl)propanoate

SMILES c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)N

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

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

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/t16-/m0/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-3.0293,-1.2544,0;-2.5951,-2.0038,0;

Duplicates ChEBI48482_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p0.sdf

Formula	C₁₉H₁₈N₂O₃
MW	322.36
InChIKey	RARAOODWVODFGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.7702
PSA	74.44
MR	91.6384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.66805
PM7_Total_Energy_ev	-3833.846
PM7_Electronic_Energy_ev	-28091.62763
PM7_Dipole_Debye	3.9562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	345.82
PM7_COSMO_Volue_cubic_ang	384.36
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	3.275277039063494
OPENEYE_Name	methyl (2~{S})-2-amino-3-(2-phenoxy-6-quinolyl)propanoate
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)CC(C(=O)OC)N
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)Oc1ccccc1)N
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
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/t16-/m0/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/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;/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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-3.0293,-1.2544,0;-2.5951,-2.0038,0;
Duplicates	ChEBI48482_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48482_s0_p0.sdf