CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194335_s0_p0_t0 (2536944)

Formula C₂₁H₁₇ClN₄O₂S

MW 424.9

InChIKey FHIKGFLBDPVZFT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.3498

PSA 106.81

MR 127.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.96163

PM7_Total_Energy_ev -4582.7206

PM7_Electronic_Energy_ev -38969.09914

PM7_Dipole_Debye 7.51216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 378.17

PM7_COSMO_Volue_cubic_ang 481.28

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 3.667951722107742

OPENEYE_Name 5-[2-[[(4~{a}~{R})-2-[2-(5-chloro-2-thienyl)ethynyl]-4~{a}~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-methoxy-phenol

SMILES C(#CC1=NC2=NC=CC2C(=N1)NCCc3ccc(c(c3)O)OC)c4ccc(s4)Cl

Canonical_SMILES COc1ccc(cc1O)CCNC1=NC(=NC2=NC=C[C@H]12)C#Cc1ccc(s1)Cl

InChI 1/C21H17ClN4O2S/c1-28-17-5-2-13(12-16(17)27)8-10-23-20-15-9-11-24-21(15)26-19(25-20)7-4-14-3-6-18(22)29-14/h2-3,5-6,9,11-12,15,27H,8,10H2,1H3,(H,23,24,25,26)/f/h23H

InChI_3D 1S/C21H17ClN4O2S/c1-28-17-5-2-13(12-16(17)27)8-10-23-20-15-9-11-24-21(15)26-19(25-20)7-4-14-3-6-18(22)29-14/h2-3,5-6,9,11-12,15,27H,8,10H2,1H3,(H,23,24,25,26)/t15-/m1/s1

AuxInfo 1/1/N:19,4,3,1,5,6,2,20,13,21,14,7,9,8,18,11,10,12,15,17,16,29,25,22,24,23,26,27,28/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;s1d3;s4d7;s5;s7d10;d6;;d13;s2;;;s13s16s17;;s9;s20;s14d16;d15s16;s15d17;s17s21;s11;s10s19;s8s12;s12;s3;s4;s5;s6;s7;s13;s14;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-4.4244,-2.3192,0;-3.5591,-1.818,0;-6.2026,-2.4122,0;-5.2907,2.1981,0;-6.1589,2.6944,0;-6.872,-3.1572,0;-4.4253,3.7021,0;-5.2898,-2.8204,0;-4.4239,2.6969,0;-6.1603,3.6996,0;-5.2936,4.2085,0;-6.3724,-4.0253,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9578,-.311,0;-7.8924,3.692,0;-3.5579,2.1969,0;-2.6918,1.6969,0;0,-1.6294,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-1.8258,1.1969,0;-5.295,5.2085,0;-7.0286,4.1958,0;-5.3899,-3.8158,0;-6.7795,-4.9386,0;-6.3064,-1.9231,0;-5.2899,1.6981,0;-6.5912,2.4431,0;-7.3692,-3.1048,0;-3.9919,3.9514,0;.1545,.4755,0;1.092,-.8146,0;-.904,.1861,0;-7.6405,3.26,0;-8.1443,4.1239,0;-8.3243,3.4401,0;-3.3079,2.6299,0;-3.8079,1.7639,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-1.3928,1.4469,0;-5.7284,5.4579,0;

Duplicates CHEMBL5194335_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194335_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194335_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194335_s0_p0_t0.sdf

Formula	C₂₁H₁₇ClN₄O₂S
MW	424.9
InChIKey	FHIKGFLBDPVZFT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.3498
PSA	106.81
MR	127.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.96163
PM7_Total_Energy_ev	-4582.7206
PM7_Electronic_Energy_ev	-38969.09914
PM7_Dipole_Debye	7.51216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	378.17
PM7_COSMO_Volue_cubic_ang	481.28
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	3.667951722107742
OPENEYE_Name	5-[2-[[(4~{a}~{R})-2-[2-(5-chloro-2-thienyl)ethynyl]-4~{a}~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-methoxy-phenol
SMILES	C(#CC1=NC2=NC=CC2C(=N1)NCCc3ccc(c(c3)O)OC)c4ccc(s4)Cl
Canonical_SMILES	COc1ccc(cc1O)CCNC1=NC(=NC2=NC=C[C@H]12)C#Cc1ccc(s1)Cl
InChI	1/C21H17ClN4O2S/c1-28-17-5-2-13(12-16(17)27)8-10-23-20-15-9-11-24-21(15)26-19(25-20)7-4-14-3-6-18(22)29-14/h2-3,5-6,9,11-12,15,27H,8,10H2,1H3,(H,23,24,25,26)/f/h23H
InChI_3D	1S/C21H17ClN4O2S/c1-28-17-5-2-13(12-16(17)27)8-10-23-20-15-9-11-24-21(15)26-19(25-20)7-4-14-3-6-18(22)29-14/h2-3,5-6,9,11-12,15,27H,8,10H2,1H3,(H,23,24,25,26)/t15-/m1/s1
AuxInfo	1/1/N:19,4,3,1,5,6,2,20,13,21,14,7,9,8,18,11,10,12,15,17,16,29,25,22,24,23,26,27,28/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;s1d3;s4d7;s5;s7d10;d6;;d13;s2;;;s13s16s17;;s9;s20;s14d16;d15s16;s15d17;s17s21;s11;s10s19;s8s12;s12;s3;s4;s5;s6;s7;s13;s14;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-4.4244,-2.3192,0;-3.5591,-1.818,0;-6.2026,-2.4122,0;-5.2907,2.1981,0;-6.1589,2.6944,0;-6.872,-3.1572,0;-4.4253,3.7021,0;-5.2898,-2.8204,0;-4.4239,2.6969,0;-6.1603,3.6996,0;-5.2936,4.2085,0;-6.3724,-4.0253,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9578,-.311,0;-7.8924,3.692,0;-3.5579,2.1969,0;-2.6918,1.6969,0;0,-1.6294,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-1.8258,1.1969,0;-5.295,5.2085,0;-7.0286,4.1958,0;-5.3899,-3.8158,0;-6.7795,-4.9386,0;-6.3064,-1.9231,0;-5.2899,1.6981,0;-6.5912,2.4431,0;-7.3692,-3.1048,0;-3.9919,3.9514,0;.1545,.4755,0;1.092,-.8146,0;-.904,.1861,0;-7.6405,3.26,0;-8.1443,4.1239,0;-8.3243,3.4401,0;-3.3079,2.6299,0;-3.8079,1.7639,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-1.3928,1.4469,0;-5.7284,5.4579,0;
Duplicates	CHEMBL5194335_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194335_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194335_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194335_s0_p0_t0.sdf