CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195159_p0 (2537843)

Formula C₂₄H₂₃N₅OS

MW 429.54

InChIKey FJDLGIXSVKJOCG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.4383

PSA 89.6

MR 133.325

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.20382

PM7_Total_Energy_ev -4660.19689

PM7_Electronic_Energy_ev -39714.58999

PM7_Dipole_Debye 6.30943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 440.98

PM7_COSMO_Volue_cubic_ang 508.29

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.4112587045921865

OPENEYE_Name [4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2

InChI 1/C24H23N5OS/c1-28-12-14-29(15-13-28)23(30)17-6-8-19(9-7-17)26-24-25-11-10-20(27-24)22-16-18-4-2-3-5-21(18)31-22/h2-11,16H,12-15H2,1H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C24H23N5OS/c1-28-12-14-29(15-13-28)23(30)17-6-8-19(9-7-17)26-24-25-11-10-20(27-24)22-16-18-4-2-3-5-21(18)31-22/h2-11,16H,12-15H2,1H3,(H,25,26,27)

AuxInfo 1/1/N:24,1,2,3,8,4,5,6,7,9,11,22,23,20,21,10,13,12,14,16,15,17,19,18,25,29,26,28,27,30,31/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;s13;;;s20;s21;;s11d18;d16s18;s19s20s21;s22s23s24;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s29;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;5.2108,.9899,0;4.3389,-.5102,0;4.3417,1.495,0;3.4699,-.005,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;6.718,-.8895,0;5.8463,-2.3846,0;7.5811,-2.3896,0;5.8434,-3.3897,0;7.5782,-3.3947,0;6.7064,-4.8997,0;.8674,1.5126,0;1.7348,0,0;6.7151,-1.8895,0;6.7093,-3.8997,0;2.6023,1.5026,0;7.5855,-.392,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;5.6449,1.238,0;4.3382,-1.0102,0;4.3446,1.995,0;3.0369,-.2551,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;5.6775,-1.9139,0;5.3535,-2.4695,0;8.0733,-2.4774,0;7.7526,-1.9199,0;5.3514,-3.3005,0;5.6692,-3.8584,0;7.7496,-3.8644,0;8.0707,-3.3084,0;6.2064,-4.8982,0;7.2064,-4.9011,0;6.705,-5.3997,0;2.6037,2.0026,0;

Duplicates CHEMBL5195159_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p0.sdf

Formula	C₂₄H₂₃N₅OS
MW	429.54
InChIKey	FJDLGIXSVKJOCG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.4383
PSA	89.6
MR	133.325
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.20382
PM7_Total_Energy_ev	-4660.19689
PM7_Electronic_Energy_ev	-39714.58999
PM7_Dipole_Debye	6.30943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	440.98
PM7_COSMO_Volue_cubic_ang	508.29
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.4112587045921865
OPENEYE_Name	[4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)C(=O)c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2
InChI	1/C24H23N5OS/c1-28-12-14-29(15-13-28)23(30)17-6-8-19(9-7-17)26-24-25-11-10-20(27-24)22-16-18-4-2-3-5-21(18)31-22/h2-11,16H,12-15H2,1H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C24H23N5OS/c1-28-12-14-29(15-13-28)23(30)17-6-8-19(9-7-17)26-24-25-11-10-20(27-24)22-16-18-4-2-3-5-21(18)31-22/h2-11,16H,12-15H2,1H3,(H,25,26,27)
AuxInfo	1/1/N:24,1,2,3,8,4,5,6,7,9,11,22,23,20,21,10,13,12,14,16,15,17,19,18,25,29,26,28,27,30,31/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;s13;;;s20;s21;;s11d18;d16s18;s19s20s21;s22s23s24;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s29;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;5.2108,.9899,0;4.3389,-.5102,0;4.3417,1.495,0;3.4699,-.005,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;6.718,-.8895,0;5.8463,-2.3846,0;7.5811,-2.3896,0;5.8434,-3.3897,0;7.5782,-3.3947,0;6.7064,-4.8997,0;.8674,1.5126,0;1.7348,0,0;6.7151,-1.8895,0;6.7093,-3.8997,0;2.6023,1.5026,0;7.5855,-.392,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;5.6449,1.238,0;4.3382,-1.0102,0;4.3446,1.995,0;3.0369,-.2551,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;5.6775,-1.9139,0;5.3535,-2.4695,0;8.0733,-2.4774,0;7.7526,-1.9199,0;5.3514,-3.3005,0;5.6692,-3.8584,0;7.7496,-3.8644,0;8.0707,-3.3084,0;6.2064,-4.8982,0;7.2064,-4.9011,0;6.705,-5.3997,0;2.6037,2.0026,0;
Duplicates	CHEMBL5195159_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p0.sdf