CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196059 (2538820)

Formula C₁₉H₂₀ClN₃OS

MW 373.9

InChIKey GOIYSWNEUWLFOW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.7831

PSA 86.28

MR 105.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.75042

PM7_Total_Energy_ev -3901.21014

PM7_Electronic_Energy_ev -31514.65815

PM7_Dipole_Debye 6.97624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 363.09

PM7_COSMO_Volue_cubic_ang 439.07

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.829050310197751

OPENEYE_Name 4-[[(2-chloro-5-cyclohexyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

SMILES c1cc(ccc1CNc2c3c(csc3nc(n2)Cl)C4CCCCC4)O

Canonical_SMILES Oc1ccc(cc1)CNc1nc(Cl)nc2c1c(cs2)C1CCCCC1

InChI 1/C19H20ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H20ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H,21,22,23)

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,19,5,8,18,9,7,6,10,11,12,25,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;s6;;;s13;s13;s14;s15;s7s16s17;s8;s10d12;d11s12;s10s19;s9;s5s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;/rC:-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;-.8651,-2.4969,0;-2.6067,-3.5012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.9415,-3.039,0;4.9773,-2.0396,0;4.0608,-3.5127,0;4.1239,-1.5085,0;3.2073,-2.9817,0;3.2345,-1.9769,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.473,-4.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;3.7858,.5023,0;5.0973,-3.514,0;5.4365,-2.9689,0;5.4664,-2.1435,0;5.1642,-1.5758,0;3.7273,-3.8852,0;4.3701,-3.9055,0;4.4584,-1.137,0;3.8168,-1.1139,0;2.7176,-2.8806,0;3.0218,-3.446,0;2.7396,-2.0484,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.9058,-3.7505,0;

Duplicates CHEMBL5196059

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196059.sdf

Formula	C₁₉H₂₀ClN₃OS
MW	373.9
InChIKey	GOIYSWNEUWLFOW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.7831
PSA	86.28
MR	105.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.75042
PM7_Total_Energy_ev	-3901.21014
PM7_Electronic_Energy_ev	-31514.65815
PM7_Dipole_Debye	6.97624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	363.09
PM7_COSMO_Volue_cubic_ang	439.07
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.829050310197751
OPENEYE_Name	4-[[(2-chloro-5-cyclohexyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILES	c1cc(ccc1CNc2c3c(csc3nc(n2)Cl)C4CCCCC4)O
Canonical_SMILES	Oc1ccc(cc1)CNc1nc(Cl)nc2c1c(cs2)C1CCCCC1
InChI	1/C19H20ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H20ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H,21,22,23)
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,19,5,8,18,9,7,6,10,11,12,25,22,20,21,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;s6;;;s13;s13;s14;s15;s7s16s17;s8;s10d12;d11s12;s10s19;s9;s5s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s23;/rC:-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;-.8651,-2.4969,0;-2.6067,-3.5012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.9415,-3.039,0;4.9773,-2.0396,0;4.0608,-3.5127,0;4.1239,-1.5085,0;3.2073,-2.9817,0;3.2345,-1.9769,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.473,-4.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;3.7858,.5023,0;5.0973,-3.514,0;5.4365,-2.9689,0;5.4664,-2.1435,0;5.1642,-1.5758,0;3.7273,-3.8852,0;4.3701,-3.9055,0;4.4584,-1.137,0;3.8168,-1.1139,0;2.7176,-2.8806,0;3.0218,-3.446,0;2.7396,-2.0484,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.9058,-3.7505,0;
Duplicates	CHEMBL5196059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196059.sdf