CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195859_p0 (2538595)

Formula C₂₁H₂₉N₃O₄

MW 387.48

InChIKey PUHPMMDUVJJYLS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.3348

PSA 106.7

MR 109.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.69711

PM7_Total_Energy_ev -4710.5864

PM7_Electronic_Energy_ev -38411.882

PM7_Dipole_Debye 6.78925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 426.07

PM7_COSMO_Volue_cubic_ang 489.48

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.6206136416453636

OPENEYE_Name methyl ~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridyl]carbamate

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)OC)CO)OCC(C)(CC(C)C)N

Canonical_SMILES COC(=O)Nc1nccc(c1)c1ccc(c(c1)CO)OC[C@](CC(C)C)(N)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)/f/h24H

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)/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:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5981,-3.7783,0;3.2321,-2.4123,0;2.5981,-5.5104,0;4.3316,1.4925,0;-1.735,-3.0001,0;2.2321,-4.1444,0;.866,-4.5104,0;2.7321,-3.2783,0;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;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3481,-4.2114,0;3.8481,-3.3453,0;4.0311,-4.0283,0;3.6651,-2.6623,0;2.799,-2.1623,0;3.4821,-1.9793,0;2.8481,-5.0774,0;2.3481,-5.9434,0;3.0311,-5.7604,0;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;1.799,-3.8944,0;2.6651,-4.3944,0;.616,-4.9434,0;1.116,-4.0774,0;2.299,-3.0283,0;1.4821,-6.3094,0;.7321,-5.8764,0;1.7365,2.5001,0;-2.604,-3.9976,0;

Duplicates CHEMBL5195859_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p0.sdf

Formula	C₂₁H₂₉N₃O₄
MW	387.48
InChIKey	PUHPMMDUVJJYLS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.3348
PSA	106.7
MR	109.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.69711
PM7_Total_Energy_ev	-4710.5864
PM7_Electronic_Energy_ev	-38411.882
PM7_Dipole_Debye	6.78925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	426.07
PM7_COSMO_Volue_cubic_ang	489.48
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.6206136416453636
OPENEYE_Name	methyl ~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridyl]carbamate
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)OC)CO)OCC(C)(CC(C)C)N
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(c(c1)CO)OC[C@](CC(C)C)(N)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)/f/h24H
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)/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:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.5981,-3.7783,0;3.2321,-2.4123,0;2.5981,-5.5104,0;4.3316,1.4925,0;-1.735,-3.0001,0;2.2321,-4.1444,0;.866,-4.5104,0;2.7321,-3.2783,0;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;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3481,-4.2114,0;3.8481,-3.3453,0;4.0311,-4.0283,0;3.6651,-2.6623,0;2.799,-2.1623,0;3.4821,-1.9793,0;2.8481,-5.0774,0;2.3481,-5.9434,0;3.0311,-5.7604,0;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;1.799,-3.8944,0;2.6651,-4.3944,0;.616,-4.9434,0;1.116,-4.0774,0;2.299,-3.0283,0;1.4821,-6.3094,0;.7321,-5.8764,0;1.7365,2.5001,0;-2.604,-3.9976,0;
Duplicates	CHEMBL5195859_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195859_p0.sdf