CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196725_p7 (2539545)

Formula C₁₈H₂₈N₅OS

MW 362.51

InChIKey BQSPTUDQQOTKCB-QJGXRSIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.5573

PSA 105.87

MR 111.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.11703

PM7_Total_Energy_ev -3985.21568

PM7_Electronic_Energy_ev -33709.74919

PM7_Dipole_Debye 29.25356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev -4.183

PM7_COSMO_Area_square_ang 384.51

PM7_COSMO_Volue_cubic_ang 452.81

PM7_Electron_Affinity_ev 4.183

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 6.315

PM7_Global_Hardness_ev 3.1575

PM7_Global_Softness_ev 0.3167062549485352

PM7_Chemical_Potential_ev -7.3405

PM7_Electronigativity_ev 7.3405

PM7_Back_Donation_Energy_ev -0.789375

PM7_Electrophilicity_ev 8.532532106096596

OPENEYE_Name 4-ethyl-2-methyl-5-(2-piperazin-4-ium-1-ylthiazol-4-yl)-~{N}-propyl-1~{H}-pyrrole-3-carboxamide

SMILES c1c(nc(s1)N2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)NCCC)CC

Canonical_SMILES CCCNC(=O)c1c(C)[nH]c(c1CC)c1csc(n1)N1CC[NH2+]CC1

InChI 1/C18H27N5OS/c1-4-6-20-17(24)15-12(3)21-16(13(15)5-2)14-11-25-18(22-14)23-9-7-19-8-10-23/h11,19,21H,4-10H2,1-3H3,(H,20,24)/p+1/fC18H28N5OS/h19-20H/q+1

InChI_3D 1S/C18H27N5OS/c1-4-6-20-17(24)15-12(3)21-16(13(15)5-2)14-11-25-18(22-14)23-9-7-19-8-10-23/h11,19,21H,4-10H2,1-3H3,(H,20,24)/p+1

AuxInfo 1/1/N:15,14,13,17,16,18,9,10,11,12,1,6,3,4,2,5,8,7,21,23,20,19,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;;;s3s14;s15;s17;s4d7;s5s6;s9s10;s7s11s12;s8s18;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s23;s21;/rC:1.3658,-4.0437,0;-.7228,-6.3967,0;.0866,-5.8069,0;.3658,-4.045,0;-.222,-4.854,0;-1.5311,-5.808,0;.8674,-2.5027,0;-.7228,-7.3967,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-2.4816,-6.1187,0;1.9888,-6.4246,0;-1.5885,-10.8968,0;1.0377,-6.1157,0;-1.5886,-9.8968,0;-1.5886,-8.8968,0;.0576,-3.0922,0;-1.2266,-4.8551,0;.8674,.5075,0;.8674,-1.5027,0;-1.5887,-7.8968,0;.1433,-7.8966,0;1.6795,-3.0939,0;1.659,-4.4487,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-2.3262,-6.594,0;-2.6369,-5.6435,0;-2.9568,-6.2741,0;2.1432,-5.949,0;1.8344,-6.9001,0;2.4644,-6.579,0;-1.0885,-10.8967,0;-2.0885,-10.8968,0;-1.5884,-11.3968,0;1.1921,-5.6402,0;.8833,-6.5913,0;-2.0886,-9.8968,0;-1.0886,-9.8967,0;-2.0886,-8.8968,0;-1.0886,-8.8967,0;-1.5216,-4.4514,0;.5453,.8899,0;-2.0218,-7.6468,0;1.1895,.8899,0;

Duplicates CHEMBL5196725_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p7.sdf

Formula	C₁₈H₂₈N₅OS
MW	362.51
InChIKey	BQSPTUDQQOTKCB-QJGXRSIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.5573
PSA	105.87
MR	111.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.11703
PM7_Total_Energy_ev	-3985.21568
PM7_Electronic_Energy_ev	-33709.74919
PM7_Dipole_Debye	29.25356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	-4.183
PM7_COSMO_Area_square_ang	384.51
PM7_COSMO_Volue_cubic_ang	452.81
PM7_Electron_Affinity_ev	4.183
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	6.315
PM7_Global_Hardness_ev	3.1575
PM7_Global_Softness_ev	0.3167062549485352
PM7_Chemical_Potential_ev	-7.3405
PM7_Electronigativity_ev	7.3405
PM7_Back_Donation_Energy_ev	-0.789375
PM7_Electrophilicity_ev	8.532532106096596
OPENEYE_Name	4-ethyl-2-methyl-5-(2-piperazin-4-ium-1-ylthiazol-4-yl)-~{N}-propyl-1~{H}-pyrrole-3-carboxamide
SMILES	c1c(nc(s1)N2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)NCCC)CC
Canonical_SMILES	CCCNC(=O)c1c(C)[nH]c(c1CC)c1csc(n1)N1CC[NH2+]CC1
InChI	1/C18H27N5OS/c1-4-6-20-17(24)15-12(3)21-16(13(15)5-2)14-11-25-18(22-14)23-9-7-19-8-10-23/h11,19,21H,4-10H2,1-3H3,(H,20,24)/p+1/fC18H28N5OS/h19-20H/q+1
InChI_3D	1S/C18H27N5OS/c1-4-6-20-17(24)15-12(3)21-16(13(15)5-2)14-11-25-18(22-14)23-9-7-19-8-10-23/h11,19,21H,4-10H2,1-3H3,(H,20,24)/p+1
AuxInfo	1/1/N:15,14,13,17,16,18,9,10,11,12,1,6,3,4,2,5,8,7,21,23,20,19,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;;;s3s14;s15;s17;s4d7;s5s6;s9s10;s7s11s12;s8s18;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s23;s21;/rC:1.3658,-4.0437,0;-.7228,-6.3967,0;.0866,-5.8069,0;.3658,-4.045,0;-.222,-4.854,0;-1.5311,-5.808,0;.8674,-2.5027,0;-.7228,-7.3967,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-2.4816,-6.1187,0;1.9888,-6.4246,0;-1.5885,-10.8968,0;1.0377,-6.1157,0;-1.5886,-9.8968,0;-1.5886,-8.8968,0;.0576,-3.0922,0;-1.2266,-4.8551,0;.8674,.5075,0;.8674,-1.5027,0;-1.5887,-7.8968,0;.1433,-7.8966,0;1.6795,-3.0939,0;1.659,-4.4487,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-2.3262,-6.594,0;-2.6369,-5.6435,0;-2.9568,-6.2741,0;2.1432,-5.949,0;1.8344,-6.9001,0;2.4644,-6.579,0;-1.0885,-10.8967,0;-2.0885,-10.8968,0;-1.5884,-11.3968,0;1.1921,-5.6402,0;.8833,-6.5913,0;-2.0886,-9.8968,0;-1.0886,-9.8967,0;-2.0886,-8.8968,0;-1.0886,-8.8967,0;-1.5216,-4.4514,0;.5453,.8899,0;-2.0218,-7.6468,0;1.1895,.8899,0;
Duplicates	CHEMBL5196725_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p7.sdf