CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196725_p0 (2539544)

Formula C₁₈H₂₇N₅OS

MW 361.5

InChIKey BQSPTUDQQOTKCB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.3431

PSA 101.29

MR 110.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.14768

PM7_Total_Energy_ev -3978.39768

PM7_Electronic_Energy_ev -33331.74301

PM7_Dipole_Debye 5.45117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 380.53

PM7_COSMO_Volue_cubic_ang 449.04

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.4275936885568226

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

SMILES c1c(nc(s1)N2CCNCC2)c3c(c(c([nH]3)C)C(=O)NCCC)CC

Canonical_SMILES CCCNC(=O)c1c(C)[nH]c(c1CC)c1csc(n1)N1CCNCC1

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)/f/h20H

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)

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:52nCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3658,4.0536,0;-1.5344,5.817,0;-1.2235,4.865,0;.3658,4.0549,0;-.222,4.8639,0;-.7247,6.4038,0;.8674,2.5126,0;-2.4854,6.1259,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.7265,7.4038,0;-2.3988,3.2467,0;-6.0818,6.3835,0;-1.8112,4.0558,0;-5.1307,6.0746,0;-4.1796,5.7657,0;.0576,3.1021,0;.0875,5.8197,0;.8674,-.4976,0;.8674,1.5126,0;-3.2285,5.4567,0;-2.6934,7.1041,0;1.6795,3.1038,0;1.659,4.4586,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2265,7.4028,0;-.7274,7.9038,0;-.2265,7.4047,0;-1.9942,2.9529,0;-2.6926,2.8421,0;-2.8034,3.5405,0;-6.2362,5.908,0;-5.9273,6.8591,0;-6.5573,6.538,0;-2.2157,4.3496,0;-1.4066,3.762,0;-4.9762,6.5501,0;-5.2852,5.5991,0;-4.0251,6.2412,0;-4.3341,5.2901,0;.5626,5.9756,0;.8674,-.9976,0;-3.1245,4.9677,0;

Duplicates CHEMBL5196725_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p0.sdf

Formula	C₁₈H₂₇N₅OS
MW	361.5
InChIKey	BQSPTUDQQOTKCB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.3431
PSA	101.29
MR	110.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.14768
PM7_Total_Energy_ev	-3978.39768
PM7_Electronic_Energy_ev	-33331.74301
PM7_Dipole_Debye	5.45117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	380.53
PM7_COSMO_Volue_cubic_ang	449.04
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.4275936885568226
OPENEYE_Name	4-ethyl-2-methyl-5-(2-piperazin-1-ylthiazol-4-yl)-~{N}-propyl-1~{H}-pyrrole-3-carboxamide
SMILES	c1c(nc(s1)N2CCNCC2)c3c(c(c([nH]3)C)C(=O)NCCC)CC
Canonical_SMILES	CCCNC(=O)c1c(C)[nH]c(c1CC)c1csc(n1)N1CCNCC1
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)/f/h20H
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)
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:52nCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3658,4.0536,0;-1.5344,5.817,0;-1.2235,4.865,0;.3658,4.0549,0;-.222,4.8639,0;-.7247,6.4038,0;.8674,2.5126,0;-2.4854,6.1259,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.7265,7.4038,0;-2.3988,3.2467,0;-6.0818,6.3835,0;-1.8112,4.0558,0;-5.1307,6.0746,0;-4.1796,5.7657,0;.0576,3.1021,0;.0875,5.8197,0;.8674,-.4976,0;.8674,1.5126,0;-3.2285,5.4567,0;-2.6934,7.1041,0;1.6795,3.1038,0;1.659,4.4586,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2265,7.4028,0;-.7274,7.9038,0;-.2265,7.4047,0;-1.9942,2.9529,0;-2.6926,2.8421,0;-2.8034,3.5405,0;-6.2362,5.908,0;-5.9273,6.8591,0;-6.5573,6.538,0;-2.2157,4.3496,0;-1.4066,3.762,0;-4.9762,6.5501,0;-5.2852,5.5991,0;-4.0251,6.2412,0;-4.3341,5.2901,0;.5626,5.9756,0;.8674,-.9976,0;-3.1245,4.9677,0;
Duplicates	CHEMBL5196725_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196725_p0.sdf