CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188433_p7 (2530407)

Formula C₁₉H₂₆ClN₄O₃

MW 393.89

InChIKey PFMMJDPMFCVRCB-BXJKRJEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.4738

PSA 100.98

MR 107.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.97866

PM7_Total_Energy_ev -4575.72761

PM7_Electronic_Energy_ev -36156.61534

PM7_Dipole_Debye 28.29566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.159

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 416.61

PM7_COSMO_Volue_cubic_ang 475.42

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 11.159

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -7.396

PM7_Electronigativity_ev 7.396

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 7.268245548764284

OPENEYE_Name [(1~{S})-1-[[3-chloro-5-[2-(methoxycarbonylamino)-4-pyridyl]-2-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium

SMILES c1cnc(cc1c2cc(c(nc2)OCC(C)(CC(C)C)[NH3+])Cl)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nccc(c1)c1cnc(c(c1)Cl)OC[C@](CC(C)C)([NH3+])C

InChI 1/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/p+1/fC19H26ClN4O3/h21,24H/q+1

InChI_3D 1S/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/p+1/t19-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,4,2,3,16,5,17,18,6,7,8,9,10,11,19,27,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d3;d2s5s6;s2;s3;d8;;;;;;;;s12s13s16;s14s16s17;s4d9;d5s10;s19;s9s11;d11;s10s17;s11s15;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s22;/rC:-.8675,.4975,0;.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;-.8698,-1.5039,0;;0,-1,0;.8697,-2.5013,0;.8675,1.5027,0;-.0001,-3.0052,0;2.5995,1.4976,0;-3.9548,-5.1566,0;-4.3148,-6.5242,0;-2.2272,-4.1489,0;4.3316,1.4925,0;-2.5872,-5.5166,0;-.8595,-4.509,0;-3.451,-6.0204,0;-1.7233,-5.0128,0;0,2.0104,0;-.8743,-2.509,0;-1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;.0043,-4.0051,0;3.467,1.995,0;1.7372,-2.9988,0;-1.3001,.2469,0;1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.3024,-1.2532,0;-3.5229,-4.9047,0;-4.3867,-5.4085,0;-4.2067,-4.7247,0;-4.5667,-6.0923,0;-4.0629,-6.9561,0;-4.7467,-6.7761,0;-1.7952,-3.897,0;-2.4791,-3.717,0;-2.6591,-4.4008,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.3353,-5.9485,0;-2.8391,-5.0847,0;-.6076,-4.9409,0;-1.1114,-4.077,0;-3.1991,-6.4523,0;-1.6514,-6.1285,0;-.7876,-5.6247,0;1.7365,2.5001,0;-.9676,-6.3085,0;

Duplicates CHEMBL5188433_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p7.sdf

Formula	C₁₉H₂₆ClN₄O₃
MW	393.89
InChIKey	PFMMJDPMFCVRCB-BXJKRJEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.4738
PSA	100.98
MR	107.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.97866
PM7_Total_Energy_ev	-4575.72761
PM7_Electronic_Energy_ev	-36156.61534
PM7_Dipole_Debye	28.29566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.159
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	416.61
PM7_COSMO_Volue_cubic_ang	475.42
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	11.159
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-7.396
PM7_Electronigativity_ev	7.396
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	7.268245548764284
OPENEYE_Name	[(1~{S})-1-[[3-chloro-5-[2-(methoxycarbonylamino)-4-pyridyl]-2-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cnc(cc1c2cc(c(nc2)OCC(C)(CC(C)C)[NH3+])Cl)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1cnc(c(c1)Cl)OC[C@](CC(C)C)([NH3+])C
InChI	1/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/p+1/fC19H26ClN4O3/h21,24H/q+1
InChI_3D	1S/C19H25ClN4O3/c1-12(2)9-19(3,21)11-27-17-15(20)7-14(10-23-17)13-5-6-22-16(8-13)24-18(25)26-4/h5-8,10,12H,9,11,21H2,1-4H3,(H,22,24,25)/p+1/t19-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,4,2,3,16,5,17,18,6,7,8,9,10,11,19,27,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d3;d2s5s6;s2;s3;d8;;;;;;;;s12s13s16;s14s16s17;s4d9;d5s10;s19;s9s11;d11;s10s17;s11s15;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s22;/rC:-.8675,.4975,0;.8653,-1.5013,0;.8675,.4975,0;-.8675,1.5027,0;-.8698,-1.5039,0;;0,-1,0;.8697,-2.5013,0;.8675,1.5027,0;-.0001,-3.0052,0;2.5995,1.4976,0;-3.9548,-5.1566,0;-4.3148,-6.5242,0;-2.2272,-4.1489,0;4.3316,1.4925,0;-2.5872,-5.5166,0;-.8595,-4.509,0;-3.451,-6.0204,0;-1.7233,-5.0128,0;0,2.0104,0;-.8743,-2.509,0;-1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;.0043,-4.0051,0;3.467,1.995,0;1.7372,-2.9988,0;-1.3001,.2469,0;1.298,-1.2506,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.3024,-1.2532,0;-3.5229,-4.9047,0;-4.3867,-5.4085,0;-4.2067,-4.7247,0;-4.5667,-6.0923,0;-4.0629,-6.9561,0;-4.7467,-6.7761,0;-1.7952,-3.897,0;-2.4791,-3.717,0;-2.6591,-4.4008,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.3353,-5.9485,0;-2.8391,-5.0847,0;-.6076,-4.9409,0;-1.1114,-4.077,0;-3.1991,-6.4523,0;-1.6514,-6.1285,0;-.7876,-5.6247,0;1.7365,2.5001,0;-.9676,-6.3085,0;
Duplicates	CHEMBL5188433_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188433_p7.sdf