CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109368_s0_p0_t0 (10054)

Formula C₂₀H₂₁N₃O₄

MW 367.4

InChIKey ARZNJQAKTBCSCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.4293

PSA 95.25

MR 103.249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.98197

PM7_Total_Energy_ev -4475.53213

PM7_Electronic_Energy_ev -37529.10264

PM7_Dipole_Debye 7.55731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 342.24

PM7_COSMO_Volue_cubic_ang 449.56

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 3.2123257762444553

OPENEYE_Name (2~{R})-1-[methyl(2-quinolylmethyl)amino]-3-(4-nitrophenoxy)propan-2-ol

SMILES c1ccc2c(c1)ccc(n2)CN(C)CC(COc3ccc(cc3)[N+](=O)[O-])O

Canonical_SMILES O[C@H](CN(Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)[N](=O)O

InChI 1/C20H21N3O4/c1-22(12-16-7-6-15-4-2-3-5-20(15)21-16)13-18(24)14-27-19-10-8-17(9-11-19)23(25)26/h2-11,18,24H,12-14H2,1H3

InChI_3D 1S/C20H22N3O4/c1-22(12-16-7-6-15-4-2-3-5-20(15)21-16)13-18(24)14-27-19-10-8-17(9-11-19)23(25)26/h2-11,18,24H,12-14H2,1H3,(H,25,26)/t18-/m1/s1

AuxInfo 1/0/N:16,1,2,3,5,4,10,6,7,8,9,17,18,19,11,15,13,20,14,12,21,22,23,26,24,25,27/E:(8,9)(10,11)(25,26)/CRV:23.5/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;s15;;;s18s19;s12d15;s16s17s18;s13;s23;d23;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;2.6125,1.5125,0;5.2222,1.9921,0;8.7272,7.9787,0;8.7326,8.9787,0;9.5906,7.4741,0;4.2328,3.9975,0;5.2435,5.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;3.9805,3.5658,0;

Duplicates CHEMBL109368_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t0.sdf

Formula	C₂₀H₂₁N₃O₄
MW	367.4
InChIKey	ARZNJQAKTBCSCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.4293
PSA	95.25
MR	103.249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.98197
PM7_Total_Energy_ev	-4475.53213
PM7_Electronic_Energy_ev	-37529.10264
PM7_Dipole_Debye	7.55731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	342.24
PM7_COSMO_Volue_cubic_ang	449.56
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	3.2123257762444553
OPENEYE_Name	(2~{R})-1-[methyl(2-quinolylmethyl)amino]-3-(4-nitrophenoxy)propan-2-ol
SMILES	c1ccc2c(c1)ccc(n2)CN(C)CC(COc3ccc(cc3)[N+](=O)[O-])O
Canonical_SMILES	O[C@H](CN(Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)[N](=O)O
InChI	1/C20H21N3O4/c1-22(12-16-7-6-15-4-2-3-5-20(15)21-16)13-18(24)14-27-19-10-8-17(9-11-19)23(25)26/h2-11,18,24H,12-14H2,1H3
InChI_3D	1S/C20H22N3O4/c1-22(12-16-7-6-15-4-2-3-5-20(15)21-16)13-18(24)14-27-19-10-8-17(9-11-19)23(25)26/h2-11,18,24H,12-14H2,1H3,(H,25,26)/t18-/m1/s1
AuxInfo	1/0/N:16,1,2,3,5,4,10,6,7,8,9,17,18,19,11,15,13,20,14,12,21,22,23,26,24,25,27/E:(8,9)(10,11)(25,26)/CRV:23.5/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;s15;;;s18s19;s12d15;s16s17s18;s13;s23;d23;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;2.6125,1.5125,0;5.2222,1.9921,0;8.7272,7.9787,0;8.7326,8.9787,0;9.5906,7.4741,0;4.2328,3.9975,0;5.2435,5.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;3.9805,3.5658,0;
Duplicates	CHEMBL109368_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t0.sdf