CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188450 (2530430)

Formula C₁₇H₁₈ClN₃OS

MW 347.86

InChIKey ORHDXHDDZQSOCH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

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 0

XLogP3 0

XLogP 4.6

logP 5.0329

PSA 86.28

MR 97.5107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.619

PM7_Total_Energy_ev -3628.22836

PM7_Electronic_Energy_ev -27778.86188

PM7_Dipole_Debye 7.09179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 340.35

PM7_COSMO_Volue_cubic_ang 405.38

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.776825257731959

OPENEYE_Name 4-[[(5-~{tert}-butyl-2-chloro-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

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

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

InChI 1/C17H18ClN3OS/c1-17(2,3)12-9-23-15-13(12)14(20-16(18)21-15)19-8-10-4-6-11(22)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H18ClN3OS/c1-17(2,3)12-9-23-15-13(12)14(20-16(18)21-15)19-8-10-4-6-11(22)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,19,20,21)

AuxInfo 1/1/N:13,14,15,1,2,3,4,16,5,7,9,8,6,10,11,12,17,23,20,18,19,21,22/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;d6;s6;;;;;s7;s8s13s14s15;s10d12;d11s12;s10s16;s9;s5s11;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s21;/rC:-1.7298,-2.7439,0;-.8631,-4.2469,0;-2.6006,-3.2461,0;-1.7339,-4.7491,0;3.2858,.5023,0;1.736,-.0012,0;-.8655,-3.2469,0;2.6938,-.3125,0;-2.6071,-4.2512,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.3117,-2.2146,0;.0008,-2.7473,0;3.0028,-1.2636,0;;.868,1.5138,0;.8671,-2.2478,0;-3.4733,-4.7507,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.7288,-2.2439,0;-.4299,-4.4965,0;-3.0328,-2.9946,0;-1.7327,-5.2491,0;3.7858,.5023,0;3.7994,-.4791,0;4.1083,-1.4301,0;4.4294,-.8001,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;.2506,-3.1805,0;-.249,-2.3142,0;1.3,-2.498,0;-3.9062,-4.5005,0;

Duplicates CHEMBL5188450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188450.sdf

Formula	C₁₇H₁₈ClN₃OS
MW	347.86
InChIKey	ORHDXHDDZQSOCH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
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	0
XLogP3	0
XLogP	4.6
logP	5.0329
PSA	86.28
MR	97.5107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.619
PM7_Total_Energy_ev	-3628.22836
PM7_Electronic_Energy_ev	-27778.86188
PM7_Dipole_Debye	7.09179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	340.35
PM7_COSMO_Volue_cubic_ang	405.38
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.776825257731959
OPENEYE_Name	4-[[(5-~{tert}-butyl-2-chloro-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILES	c1cc(ccc1CNc2c3c(csc3nc(n2)Cl)C(C)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)CNc1nc(Cl)nc2c1c(cs2)C(C)(C)C
InChI	1/C17H18ClN3OS/c1-17(2,3)12-9-23-15-13(12)14(20-16(18)21-15)19-8-10-4-6-11(22)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H18ClN3OS/c1-17(2,3)12-9-23-15-13(12)14(20-16(18)21-15)19-8-10-4-6-11(22)7-5-10/h4-7,9,22H,8H2,1-3H3,(H,19,20,21)
AuxInfo	1/1/N:13,14,15,1,2,3,4,16,5,7,9,8,6,10,11,12,17,23,20,18,19,21,22/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;d6;s6;;;;;s7;s8s13s14s15;s10d12;d11s12;s10s16;s9;s5s11;s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s21;/rC:-1.7298,-2.7439,0;-.8631,-4.2469,0;-2.6006,-3.2461,0;-1.7339,-4.7491,0;3.2858,.5023,0;1.736,-.0012,0;-.8655,-3.2469,0;2.6938,-.3125,0;-2.6071,-4.2512,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.3117,-2.2146,0;.0008,-2.7473,0;3.0028,-1.2636,0;;.868,1.5138,0;.8671,-2.2478,0;-3.4733,-4.7507,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.7288,-2.2439,0;-.4299,-4.4965,0;-3.0328,-2.9946,0;-1.7327,-5.2491,0;3.7858,.5023,0;3.7994,-.4791,0;4.1083,-1.4301,0;4.4294,-.8001,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;.2506,-3.1805,0;-.249,-2.3142,0;1.3,-2.498,0;-3.9062,-4.5005,0;
Duplicates	CHEMBL5188450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188450.sdf