CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195859_p7 (2538596)

Formula C₂₁H₃₀N₃O₄

MW 388.49

InChIKey PUHPMMDUVJJYLS-QWJSBDCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.9177

PSA 108.32

MR 110.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.79469

PM7_Total_Energy_ev -4717.59425

PM7_Electronic_Energy_ev -38975.52675

PM7_Dipole_Debye 27.98351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.042

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 423.96

PM7_COSMO_Volue_cubic_ang 488.93

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 11.042

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -7.2545

PM7_Electronigativity_ev 7.2545

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 6.9475604290429045

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

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

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

InChI 1/C21H29N3O4/c1-14(2)11-21(3,22)13-28-18-6-5-15(9-17(18)12-25)16-7-8-23-19(10-16)24-20(26)27-4/h5-10,14,25H,11-13,22H2,1-4H3,(H,23,24,26)/p+1/fC21H30N3O4/h22,24H/q+1

InChI_3D 1S/C21H29N3O4/c1-14(2)11-21(3,22)13-28-18-6-5-15(9-17(18)12-25)16-7-8-23-19(10-16)24-20(26)27-4/h5-10,14,25H,11-13,22H2,1-4H3,(H,23,24,26)/p+1/t21-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,6,4,5,18,17,19,20,7,8,9,10,11,12,21,23,22,24,26,25,28,27/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;;;;;s9;;;s13s14s18;s15s18s19;s6d11;s21;s11s12;d12;s17;s10s19;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s26;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;-2.9641,-6.8764,0;-4.3301,-6.5104,0;-2.2321,-4.1444,0;4.3316,1.4925,0;1.735,-3.0001,0;-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;2.6025,-3.4976,0;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;-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;1.4863,-3.4339,0;1.9837,-2.5664,0;-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;2.604,-3.9976,0;-.982,-6.3094,0;

Duplicates CHEMBL5195859_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p7.sdf

Formula	C₂₁H₃₀N₃O₄
MW	388.49
InChIKey	PUHPMMDUVJJYLS-QWJSBDCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.9177
PSA	108.32
MR	110.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.79469
PM7_Total_Energy_ev	-4717.59425
PM7_Electronic_Energy_ev	-38975.52675
PM7_Dipole_Debye	27.98351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.042
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	423.96
PM7_COSMO_Volue_cubic_ang	488.93
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	11.042
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-7.2545
PM7_Electronigativity_ev	7.2545
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	6.9475604290429045
OPENEYE_Name	[(1~{S})-1-[[2-(hydroxymethyl)-4-[2-(methoxycarbonylamino)-4-pyridyl]phenoxy]methyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)OC)CO)OCC(C)(CC(C)C)[NH3+]
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(c(c1)CO)OC[C@](CC(C)C)([NH3+])C
InChI	1/C21H29N3O4/c1-14(2)11-21(3,22)13-28-18-6-5-15(9-17(18)12-25)16-7-8-23-19(10-16)24-20(26)27-4/h5-10,14,25H,11-13,22H2,1-4H3,(H,23,24,26)/p+1/fC21H30N3O4/h22,24H/q+1
InChI_3D	1S/C21H29N3O4/c1-14(2)11-21(3,22)13-28-18-6-5-15(9-17(18)12-25)16-7-8-23-19(10-16)24-20(26)27-4/h5-10,14,25H,11-13,22H2,1-4H3,(H,23,24,26)/p+1/t21-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,6,4,5,18,17,19,20,7,8,9,10,11,12,21,23,22,24,26,25,28,27/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s4;s2d9;s5;;;;;;s9;;;s13s14s18;s15s18s19;s6d11;s21;s11s12;d12;s17;s10s19;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s26;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;-2.9641,-6.8764,0;-4.3301,-6.5104,0;-2.2321,-4.1444,0;4.3316,1.4925,0;1.735,-3.0001,0;-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;2.6025,-3.4976,0;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;-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;1.4863,-3.4339,0;1.9837,-2.5664,0;-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;2.604,-3.9976,0;-.982,-6.3094,0;
Duplicates	CHEMBL5195859_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p7.sdf