CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195159_p7 (2537844)

Formula C₂₄H₂₄N₅OS

MW 430.55

InChIKey FJDLGIXSVKJOCG-UQBRYKDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.6525

PSA 90.8

MR 134.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.05122

PM7_Total_Energy_ev -4667.32336

PM7_Electronic_Energy_ev -40004.49316

PM7_Dipole_Debye 25.58387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.096

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 441.72

PM7_COSMO_Volue_cubic_ang 514.16

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 10.096

PM7_Energy_Gap_ev 6.005

PM7_Global_Hardness_ev 3.0025

PM7_Global_Softness_ev 0.33305578684429643

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -0.750625

PM7_Electrophilicity_ev 8.379307618651124

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

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC24H24N5OS/h26,28H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.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;6.0696,-.5126,0;6.9372,.9849,0;7.8002,-.52,0;7.809,1.4849,0;8.6721,-.02,0;9.0237,1.9243,0;.8674,1.5126,0;1.7348,0,0;6.937,-.0151,0;8.6808,.9849,0;2.6023,1.5026,0;6.0667,-1.5126,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;6.4447,.8985,0;6.7671,1.455,0;8.1201,-.9043,0;7.477,-.9015,0;7.488,1.8682,0;8.1301,1.8682,0;9.1651,.0635,0;8.8408,-.4907,0;8.5541,2.0958,0;9.4934,1.7528,0;9.1952,2.394,0;2.6037,2.0026,0;9.1728,.8957,0;

Duplicates CHEMBL5195159_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p7.sdf

Formula	C₂₄H₂₄N₅OS
MW	430.55
InChIKey	FJDLGIXSVKJOCG-UQBRYKDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.6525
PSA	90.8
MR	134.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.05122
PM7_Total_Energy_ev	-4667.32336
PM7_Electronic_Energy_ev	-40004.49316
PM7_Dipole_Debye	25.58387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.096
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	441.72
PM7_COSMO_Volue_cubic_ang	514.16
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	10.096
PM7_Energy_Gap_ev	6.005
PM7_Global_Hardness_ev	3.0025
PM7_Global_Softness_ev	0.33305578684429643
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-0.750625
PM7_Electrophilicity_ev	8.379307618651124
OPENEYE_Name	[4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC24H24N5OS/h26,28H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.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;6.0696,-.5126,0;6.9372,.9849,0;7.8002,-.52,0;7.809,1.4849,0;8.6721,-.02,0;9.0237,1.9243,0;.8674,1.5126,0;1.7348,0,0;6.937,-.0151,0;8.6808,.9849,0;2.6023,1.5026,0;6.0667,-1.5126,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;6.4447,.8985,0;6.7671,1.455,0;8.1201,-.9043,0;7.477,-.9015,0;7.488,1.8682,0;8.1301,1.8682,0;9.1651,.0635,0;8.8408,-.4907,0;8.5541,2.0958,0;9.4934,1.7528,0;9.1952,2.394,0;2.6037,2.0026,0;9.1728,.8957,0;
Duplicates	CHEMBL5195159_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195159_p7.sdf