CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198877_p7 (2541826)

Formula C₂₁H₃₀N₃O₃

MW 372.49

InChIKey TXMDTZHAXIIOSY-PPBOQKNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.7338

PSA 88.09

MR 109.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.67245

PM7_Total_Energy_ev -4422.50043

PM7_Electronic_Energy_ev -36232.29189

PM7_Dipole_Debye 32.00739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.919

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 416.84

PM7_COSMO_Volue_cubic_ang 481.3

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 10.919

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -7.3025

PM7_Electronigativity_ev 7.3025

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 7.372667807272225

OPENEYE_Name [(1~{S})-1-[[4-[2-(methoxycarbonylamino)-4-pyridyl]-2-methyl-phenoxy]methyl]-1,3-dimethyl-butyl]ammonium

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)OC)C)OCC(C)(CC(C)C)[NH3+]

Canonical_SMILES COC(=O)Nc1nccc(c1)c1ccc(c(c1)C)OC[C@](CC(C)C)([NH3+])C

InChI 1/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/p+1/fC21H30N3O3/h22,24H/q+1

InChI_3D 1S/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/p+1/t21-/m0/s1

AuxInfo 1/1/N:14,15,13,16,17,1,2,3,6,4,5,18,19,20,9,7,8,10,11,12,21,23,22,24,25,27,26/E:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;s9;;;;;;;s14s15s18;s16s18s19;s6d11;s21;s11s12;d12;s10s19;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s23;/rC:-.8675,-1.4975,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;.8675,-2.5027,0;0,-3.0104,0;.8675,1.5027,0;2.5995,1.4976,0;1.735,-3.0001,0;-2.9641,-6.8764,0;-4.3301,-6.5104,0;-2.2321,-4.1444,0;4.3316,1.4925,0;-2.5981,-5.5104,0;-.866,-4.5104,0;-3.4641,-6.0104,0;-1.7321,-5.0104,0;0,2.0104,0;-1.2321,-5.8764,0;1.735,2.0001,0;2.5966,.4976,0;0,-4.0104,0;3.467,1.995,0;-1.3001,-1.2469,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3002,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,-3.4339,0;1.9837,-2.5664,0;2.1687,-3.2489,0;-2.5311,-6.6264,0;-3.3971,-7.1264,0;-2.7141,-7.3094,0;-4.0801,-6.9434,0;-4.5801,-6.0774,0;-4.7631,-6.7604,0;-1.799,-3.8944,0;-2.6651,-4.3944,0;-2.4821,-3.7114,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.3481,-5.9434,0;-2.8481,-5.0774,0;-.616,-4.9434,0;-1.116,-4.0774,0;-3.7141,-5.5774,0;-1.6651,-6.1264,0;-.799,-5.6264,0;1.7365,2.5001,0;-.982,-6.3094,0;

Duplicates CHEMBL5198877_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p7.sdf

Formula	C₂₁H₃₀N₃O₃
MW	372.49
InChIKey	TXMDTZHAXIIOSY-PPBOQKNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.7338
PSA	88.09
MR	109.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.67245
PM7_Total_Energy_ev	-4422.50043
PM7_Electronic_Energy_ev	-36232.29189
PM7_Dipole_Debye	32.00739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.919
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	416.84
PM7_COSMO_Volue_cubic_ang	481.3
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	10.919
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-7.3025
PM7_Electronigativity_ev	7.3025
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	7.372667807272225
OPENEYE_Name	[(1~{S})-1-[[4-[2-(methoxycarbonylamino)-4-pyridyl]-2-methyl-phenoxy]methyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)OC)C)OCC(C)(CC(C)C)[NH3+]
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(c(c1)C)OC[C@](CC(C)C)([NH3+])C
InChI	1/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/p+1/fC21H30N3O3/h22,24H/q+1
InChI_3D	1S/C21H29N3O3/c1-14(2)12-21(4,22)13-27-18-7-6-16(10-15(18)3)17-8-9-23-19(11-17)24-20(25)26-5/h6-11,14H,12-13,22H2,1-5H3,(H,23,24,25)/p+1/t21-/m0/s1
AuxInfo	1/1/N:14,15,13,16,17,1,2,3,6,4,5,18,19,20,9,7,8,10,11,12,21,23,22,24,25,27,26/E:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;s9;;;;;;;s14s15s18;s16s18s19;s6d11;s21;s11s12;d12;s10s19;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s23;/rC:-.8675,-1.4975,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;.8675,-2.5027,0;0,-3.0104,0;.8675,1.5027,0;2.5995,1.4976,0;1.735,-3.0001,0;-2.9641,-6.8764,0;-4.3301,-6.5104,0;-2.2321,-4.1444,0;4.3316,1.4925,0;-2.5981,-5.5104,0;-.866,-4.5104,0;-3.4641,-6.0104,0;-1.7321,-5.0104,0;0,2.0104,0;-1.2321,-5.8764,0;1.735,2.0001,0;2.5966,.4976,0;0,-4.0104,0;3.467,1.995,0;-1.3001,-1.2469,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3002,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,-3.4339,0;1.9837,-2.5664,0;2.1687,-3.2489,0;-2.5311,-6.6264,0;-3.3971,-7.1264,0;-2.7141,-7.3094,0;-4.0801,-6.9434,0;-4.5801,-6.0774,0;-4.7631,-6.7604,0;-1.799,-3.8944,0;-2.6651,-4.3944,0;-2.4821,-3.7114,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.3481,-5.9434,0;-2.8481,-5.0774,0;-.616,-4.9434,0;-1.116,-4.0774,0;-3.7141,-5.5774,0;-1.6651,-6.1264,0;-.799,-5.6264,0;1.7365,2.5001,0;-.982,-6.3094,0;
Duplicates	CHEMBL5198877_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p7.sdf