CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198829_p0 (2541767)

Formula C₁₉H₂₆N₄O₃

MW 358.44

InChIKey QWEXPXGCXPEXGZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.2375

PSA 99.36

MR 101.334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.82516

PM7_Total_Energy_ev -4315.31393

PM7_Electronic_Energy_ev -33349.45801

PM7_Dipole_Debye 4.5659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 402.76

PM7_COSMO_Volue_cubic_ang 447.01

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.971892138939671

OPENEYE_Name methyl ~{N}-[4-[6-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-pyridyl]-2-pyridyl]carbamate

SMILES c1cc(ncc1c2ccnc(c2)NC(=O)OC)OCC(C)(CC(C)C)N

Canonical_SMILES COC(=O)Nc1nccc(c1)c1ccc(nc1)OC[C@](CC(C)C)(N)C

InChI 1/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/f/h23H

InChI_3D 1S/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/t19-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,5,4,16,6,17,18,8,7,9,10,11,19,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d6;s3d4s7;s4;s2;;;;;;;;s12s13s16;s14s16s17;s5d9;s6d10;s19;s9s11;d11;s10s17;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;/rC:;-.8675,.4975,0;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0063,0;-.8675,1.5027,0;4.3317,1.495,0;-5.6957,.8545,0;-6.0577,-.5126,0;-3.9666,1.8596,0;5.1955,2.9962,0;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1932,-.0101,0;-3.4641,.995,0;3.4724,-1.0115,0;0,2.0104,0;-2.9615,.1305,0;4.3332,.495,0;3.4649,1.9937,0;-1.735,2.0001,0;5.197,1.9963,0;0,-.5,0;-1.3001,.2469,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;1.3012,1.7514,0;-6.128,.6032,0;-5.2635,1.1058,0;-5.947,1.2868,0;-6.309,-.0803,0;-5.8065,-.9449,0;-6.49,-.7639,0;-4.3989,1.6083,0;-3.5344,2.1109,0;-4.2179,2.2919,0;5.6955,2.997,0;4.6955,2.9955,0;5.1947,3.4962,0;-4.0774,.0602,0;-4.5799,.9248,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-4.9419,-.4423,0;-3.2103,-.3033,0;-2.4615,.132,0;4.7666,.2456,0;

Duplicates CHEMBL5198829_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p0.sdf

Formula	C₁₉H₂₆N₄O₃
MW	358.44
InChIKey	QWEXPXGCXPEXGZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.2375
PSA	99.36
MR	101.334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.82516
PM7_Total_Energy_ev	-4315.31393
PM7_Electronic_Energy_ev	-33349.45801
PM7_Dipole_Debye	4.5659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	402.76
PM7_COSMO_Volue_cubic_ang	447.01
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.971892138939671
OPENEYE_Name	methyl ~{N}-[4-[6-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-pyridyl]-2-pyridyl]carbamate
SMILES	c1cc(ncc1c2ccnc(c2)NC(=O)OC)OCC(C)(CC(C)C)N
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(nc1)OC[C@](CC(C)C)(N)C
InChI	1/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/f/h23H
InChI_3D	1S/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/t19-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,5,4,16,6,17,18,8,7,9,10,11,19,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d6;s3d4s7;s4;s2;;;;;;;;s12s13s16;s14s16s17;s5d9;s6d10;s19;s9s11;d11;s10s17;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;/rC:;-.8675,.4975,0;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0063,0;-.8675,1.5027,0;4.3317,1.495,0;-5.6957,.8545,0;-6.0577,-.5126,0;-3.9666,1.8596,0;5.1955,2.9962,0;-4.3286,.4925,0;-2.5995,1.4976,0;-5.1932,-.0101,0;-3.4641,.995,0;3.4724,-1.0115,0;0,2.0104,0;-2.9615,.1305,0;4.3332,.495,0;3.4649,1.9937,0;-1.735,2.0001,0;5.197,1.9963,0;0,-.5,0;-1.3001,.2469,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;1.3012,1.7514,0;-6.128,.6032,0;-5.2635,1.1058,0;-5.947,1.2868,0;-6.309,-.0803,0;-5.8065,-.9449,0;-6.49,-.7639,0;-4.3989,1.6083,0;-3.5344,2.1109,0;-4.2179,2.2919,0;5.6955,2.997,0;4.6955,2.9955,0;5.1947,3.4962,0;-4.0774,.0602,0;-4.5799,.9248,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-4.9419,-.4423,0;-3.2103,-.3033,0;-2.4615,.132,0;4.7666,.2456,0;
Duplicates	CHEMBL5198829_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p0.sdf