CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109368_s0_p0_t1 (10055)

Formula C₂₀H₂₂N₃O₄

MW 368.41

InChIKey ARZNJQAKTBCSCI-GARIGITMNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.1208

PSA 92.61

MR 106.088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.90679

PM7_Total_Energy_ev -4482.61384

PM7_Electronic_Energy_ev -38357.1903

PM7_Dipole_Debye 16.2135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.305

PM7_LUMO_Energy_ev -4.417

PM7_COSMO_Area_square_ang 340.12

PM7_COSMO_Volue_cubic_ang 452.19

PM7_Electron_Affinity_ev 4.417

PM7_Ionization_Energy_ev 12.305

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -8.361

PM7_Electronigativity_ev 8.361

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 8.862363209939149

OPENEYE_Name (~{R})-[(2~{R})-2-hydroxy-3-(4-nitrophenoxy)propyl]-methyl-(2-quinolylmethyl)ammonium

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

Canonical_SMILES O[C@H](C[N@@H+](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/p+1/fC20H22N3O4/h22H/q+1

InChI_3D 1S/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/p+1/t18-/m1/s1

AuxInfo 1/1/N:16,1,2,3,5,4,10,6,7,8,9,17,18,19,11,15,13,20,14,12,21,23,22,26,24,25,27/E:(8,9)(10,11)(25,26)/F:m/E:m/CRV:23.5/rA:49cCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;s15;;;s18s19;s12d15;s13;s16s17s18;d22;d22;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.1592,1.9499,0;5.2222,1.9921,0;13.0279,2.4453,0;12.1539,.95,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;4.9745,2.4265,0;5.9642,3.8542,0;

Duplicates CHEMBL109368_s0_p0_t1;CHEMBL109368_s0_p7_t0;CHEMBL109368_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t1.sdf

Formula	C₂₀H₂₂N₃O₄
MW	368.41
InChIKey	ARZNJQAKTBCSCI-GARIGITMNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.1208
PSA	92.61
MR	106.088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.90679
PM7_Total_Energy_ev	-4482.61384
PM7_Electronic_Energy_ev	-38357.1903
PM7_Dipole_Debye	16.2135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.305
PM7_LUMO_Energy_ev	-4.417
PM7_COSMO_Area_square_ang	340.12
PM7_COSMO_Volue_cubic_ang	452.19
PM7_Electron_Affinity_ev	4.417
PM7_Ionization_Energy_ev	12.305
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-8.361
PM7_Electronigativity_ev	8.361
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	8.862363209939149
OPENEYE_Name	(~{R})-[(2~{R})-2-hydroxy-3-(4-nitrophenoxy)propyl]-methyl-(2-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)N(=O)=O)O
Canonical_SMILES	O[C@H](C[N@@H+](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/p+1/fC20H22N3O4/h22H/q+1
InChI_3D	1S/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/p+1/t18-/m1/s1
AuxInfo	1/1/N:16,1,2,3,5,4,10,6,7,8,9,17,18,19,11,15,13,20,14,12,21,23,22,26,24,25,27/E:(8,9)(10,11)(25,26)/F:m/E:m/CRV:23.5/rA:49cCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;s15;;;s18s19;s12d15;s13;s16s17s18;d22;d22;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.1592,1.9499,0;5.2222,1.9921,0;13.0279,2.4453,0;12.1539,.95,0;6.4641,3.8516,0;8.6969,3.9736,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;4.9745,2.4265,0;5.9642,3.8542,0;
Duplicates	CHEMBL109368_s0_p0_t1;CHEMBL109368_s0_p7_t0;CHEMBL109368_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109368_s0_p0_t1.sdf