CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187778_p7 (2529714)

Formula C₂₀H₂₇ClN₃O₃

MW 392.9

InChIKey KPYMRFGAAXFXIK-MLCZMHMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.0788

PSA 88.09

MR 109.807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.3724

PM7_Total_Energy_ev -4525.89939

PM7_Electronic_Energy_ev -36032.04065

PM7_Dipole_Debye 28.76282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.106

PM7_LUMO_Energy_ev -3.682

PM7_COSMO_Area_square_ang 418.1

PM7_COSMO_Volue_cubic_ang 478.4

PM7_Electron_Affinity_ev 3.682

PM7_Ionization_Energy_ev 11.106

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.394

PM7_Electronigativity_ev 7.394

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 7.364121228448276

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

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

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

InChI 1/C20H26ClN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/fC20H27ClN3O3/h22,24H/q+1

InChI_3D 1S/C20H26ClN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/t20-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,6,4,5,17,18,19,7,8,10,9,11,12,20,27,22,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;;;;;;;s13s14s17;s15s17s18;s6d11;s20;s11s12;d12;s9s18;s12s16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s22;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,1.5027,0;2.5995,1.4976,0;-3.9515,-5.9066,0;-4.3115,-7.2742,0;-2.2239,-4.8989,0;4.3316,1.4925,0;-2.5839,-6.2666,0;-.8562,-5.2589,0;-3.4477,-6.7704,0;-1.72,-5.7628,0;0,2.0104,0;-1.2162,-6.6266,0;1.735,2.0001,0;2.5966,.4976,0;.0076,-4.7551,0;3.467,1.995,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.5196,-5.6546,0;-4.3834,-6.1585,0;-4.2034,-5.4746,0;-4.5634,-6.8423,0;-4.0596,-7.7061,0;-4.7434,-7.5261,0;-1.7919,-4.647,0;-2.6558,-5.1508,0;-2.4758,-4.467,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.332,-6.6985,0;-2.8358,-5.8347,0;-.6043,-5.6909,0;-1.1081,-4.827,0;-3.1958,-7.2023,0;-1.6481,-6.8785,0;-.7843,-6.3747,0;1.7365,2.5001,0;-.9643,-7.0585,0;

Duplicates CHEMBL5187778_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p7.sdf

Formula	C₂₀H₂₇ClN₃O₃
MW	392.9
InChIKey	KPYMRFGAAXFXIK-MLCZMHMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.0788
PSA	88.09
MR	109.807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.3724
PM7_Total_Energy_ev	-4525.89939
PM7_Electronic_Energy_ev	-36032.04065
PM7_Dipole_Debye	28.76282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.106
PM7_LUMO_Energy_ev	-3.682
PM7_COSMO_Area_square_ang	418.1
PM7_COSMO_Volue_cubic_ang	478.4
PM7_Electron_Affinity_ev	3.682
PM7_Ionization_Energy_ev	11.106
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.394
PM7_Electronigativity_ev	7.394
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	7.364121228448276
OPENEYE_Name	[(1~{S})-1-[[2-chloro-4-[2-(methoxycarbonylamino)-4-pyridyl]phenoxy]methyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)OC)Cl)OCC(C)(CC(C)C)[NH3+]
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(c(c1)Cl)OC[C@](CC(C)C)([NH3+])C
InChI	1/C20H26ClN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/fC20H27ClN3O3/h22,24H/q+1
InChI_3D	1S/C20H26ClN3O3/c1-13(2)11-20(3,22)12-27-17-6-5-14(9-16(17)21)15-7-8-23-18(10-15)24-19(25)26-4/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/t20-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,6,4,5,17,18,19,7,8,10,9,11,12,20,27,22,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;;;;;;;s13s14s17;s15s17s18;s6d11;s20;s11s12;d12;s9s18;s12s16;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s22;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,1.5027,0;2.5995,1.4976,0;-3.9515,-5.9066,0;-4.3115,-7.2742,0;-2.2239,-4.8989,0;4.3316,1.4925,0;-2.5839,-6.2666,0;-.8562,-5.2589,0;-3.4477,-6.7704,0;-1.72,-5.7628,0;0,2.0104,0;-1.2162,-6.6266,0;1.735,2.0001,0;2.5966,.4976,0;.0076,-4.7551,0;3.467,1.995,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.5196,-5.6546,0;-4.3834,-6.1585,0;-4.2034,-5.4746,0;-4.5634,-6.8423,0;-4.0596,-7.7061,0;-4.7434,-7.5261,0;-1.7919,-4.647,0;-2.6558,-5.1508,0;-2.4758,-4.467,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;-2.332,-6.6985,0;-2.8358,-5.8347,0;-.6043,-5.6909,0;-1.1081,-4.827,0;-3.1958,-7.2023,0;-1.6481,-6.8785,0;-.7843,-6.3747,0;1.7365,2.5001,0;-.9643,-7.0585,0;
Duplicates	CHEMBL5187778_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p7.sdf