CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187778_p0 (2529713)

Formula C₂₀H₂₆ClN₃O₃

MW 391.9

InChIKey KPYMRFGAAXFXIK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

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 4.31

logP 5.4959

PSA 86.47

MR 108.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.00991

PM7_Total_Energy_ev -4518.88322

PM7_Electronic_Energy_ev -35632.32184

PM7_Dipole_Debye 4.06705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 416.3

PM7_COSMO_Volue_cubic_ang 476.87

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 3.1185607811416687

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

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

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

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)/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:53cCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9548,-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;1.7234,-5.0128,0;0,2.0104,0;1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0043,-4.0051,0;3.467,1.995,0;1.7396,-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;3.5229,-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;2.6591,-4.4008,0;2.4791,-3.717,0;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;1.4676,-6.3107,0;.7195,-5.8744,0;1.7365,2.5001,0;

Duplicates CHEMBL5187778_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p0.sdf

Formula	C₂₀H₂₆ClN₃O₃
MW	391.9
InChIKey	KPYMRFGAAXFXIK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
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	4.31
logP	5.4959
PSA	86.47
MR	108.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.00991
PM7_Total_Energy_ev	-4518.88322
PM7_Electronic_Energy_ev	-35632.32184
PM7_Dipole_Debye	4.06705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	416.3
PM7_COSMO_Volue_cubic_ang	476.87
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	3.1185607811416687
OPENEYE_Name	methyl ~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-chloro-phenyl]-2-pyridyl]carbamate
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)OC)Cl)OCC(C)(CC(C)C)N
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(c(c1)Cl)OC[C@](CC(C)C)(N)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)/f/h24H
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)/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:53cCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9548,-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;1.7234,-5.0128,0;0,2.0104,0;1.2195,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0043,-4.0051,0;3.467,1.995,0;1.7396,-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;3.5229,-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;2.6591,-4.4008,0;2.4791,-3.717,0;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;1.4676,-6.3107,0;.7195,-5.8744,0;1.7365,2.5001,0;
Duplicates	CHEMBL5187778_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187778_p0.sdf