CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198877_p0 (2541825)

Formula C₂₁H₂₉N₃O₃

MW 371.48

InChIKey TXMDTZHAXIIOSY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.1509

PSA 86.47

MR 108.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.51835

PM7_Total_Energy_ev -4415.56989

PM7_Electronic_Energy_ev -35745.20841

PM7_Dipole_Debye 5.34583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 416.86

PM7_COSMO_Volue_cubic_ang 479.24

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.5668763466042153

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

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

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

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)/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:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.3856,-3.3732,0;3.5981,-3.7783,0;3.2321,-2.4123,0;2.5981,-5.5104,0;4.3316,1.4925,0;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;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;-2.1369,-3.807,0;-2.6343,-2.9395,0;-2.8194,-3.6219,0;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;1.799,-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;

Duplicates CHEMBL5198877_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p0.sdf

Formula	C₂₁H₂₉N₃O₃
MW	371.48
InChIKey	TXMDTZHAXIIOSY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.1509
PSA	86.47
MR	108.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.51835
PM7_Total_Energy_ev	-4415.56989
PM7_Electronic_Energy_ev	-35745.20841
PM7_Dipole_Debye	5.34583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	416.86
PM7_COSMO_Volue_cubic_ang	479.24
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.5668763466042153
OPENEYE_Name	methyl ~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-methyl-phenyl]-2-pyridyl]carbamate
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)OC)C)OCC(C)(CC(C)C)N
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(c(c1)C)OC[C@](CC(C)C)(N)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)/f/h24H
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)/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:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.3856,-3.3732,0;3.5981,-3.7783,0;3.2321,-2.4123,0;2.5981,-5.5104,0;4.3316,1.4925,0;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;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;-2.1369,-3.807,0;-2.6343,-2.9395,0;-2.8194,-3.6219,0;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;1.799,-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;
Duplicates	CHEMBL5198877_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198877_p0.sdf