CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193585_p7 (2536095)

Formula C₁₇H₂₅N₄OS

MW 333.47

InChIKey CWHYBFBVUSCTHI-RXLCIPCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.0977

PSA 93.84

MR 103.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.57606

PM7_Total_Energy_ev -3635.29561

PM7_Electronic_Energy_ev -29357.41004

PM7_Dipole_Debye 21.38694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -3.816

PM7_COSMO_Area_square_ang 353.37

PM7_COSMO_Volue_cubic_ang 417.46

PM7_Electron_Affinity_ev 3.816

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 6.718

PM7_Global_Hardness_ev 3.359

PM7_Global_Softness_ev 0.29770765108663294

PM7_Chemical_Potential_ev -7.175

PM7_Electronigativity_ev 7.175

PM7_Back_Donation_Energy_ev -0.83975

PM7_Electrophilicity_ev 7.663087972610896

OPENEYE_Name 1-[4-ethyl-2-methyl-5-[2-(piperazin-4-ium-1-ylmethyl)thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(nc(s1)CN2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)CN1CC[NH2+]CC1

InChI 1/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3/p+1/fC17H25N4OS/h18H/q+1

InChI_3D 1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3/p+1

AuxInfo 1/1/N:15,13,14,16,9,10,11,12,17,1,6,8,3,4,7,2,5,20,19,18,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;s8;;s3s15;s7;s4d7;s5s6;s9s10;s11s12s17;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;/rC:.369,-5.0437,0;3.2692,-6.8071,0;2.9583,-5.855,0;1.369,-5.045,0;1.9568,-5.854,0;2.4595,-7.3939,0;.8674,-3.5027,0;4.2202,-7.116,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.4613,-8.3939,0;4.9633,-6.4468,0;4.1336,-4.2368,0;3.546,-5.0459,0;.8674,-2.5027,0;1.6772,-4.0922,0;1.6473,-6.8098,0;.8674,.5075,0;.8674,-1.5027,0;4.4282,-8.0942,0;.0553,-4.0939,0;.0758,-5.4487,0;-.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;2.9613,-8.3929,0;1.9613,-8.3948,0;2.4622,-8.8939,0;4.6287,-6.0753,0;5.2979,-6.8184,0;5.3349,-6.1122,0;3.729,-3.943,0;4.4274,-3.8322,0;4.5382,-4.5306,0;3.1414,-4.7521,0;3.9505,-5.3397,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.1722,-6.9657,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL5193585_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p7.sdf

Formula	C₁₇H₂₅N₄OS
MW	333.47
InChIKey	CWHYBFBVUSCTHI-RXLCIPCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.0977
PSA	93.84
MR	103.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.57606
PM7_Total_Energy_ev	-3635.29561
PM7_Electronic_Energy_ev	-29357.41004
PM7_Dipole_Debye	21.38694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-3.816
PM7_COSMO_Area_square_ang	353.37
PM7_COSMO_Volue_cubic_ang	417.46
PM7_Electron_Affinity_ev	3.816
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	6.718
PM7_Global_Hardness_ev	3.359
PM7_Global_Softness_ev	0.29770765108663294
PM7_Chemical_Potential_ev	-7.175
PM7_Electronigativity_ev	7.175
PM7_Back_Donation_Energy_ev	-0.83975
PM7_Electrophilicity_ev	7.663087972610896
OPENEYE_Name	1-[4-ethyl-2-methyl-5-[2-(piperazin-4-ium-1-ylmethyl)thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)CN2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)CN1CC[NH2+]CC1
InChI	1/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3/p+1/fC17H25N4OS/h18H/q+1
InChI_3D	1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3/p+1
AuxInfo	1/1/N:15,13,14,16,9,10,11,12,17,1,6,8,3,4,7,2,5,20,19,18,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;s8;;s3s15;s7;s4d7;s5s6;s9s10;s11s12s17;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;/rC:.369,-5.0437,0;3.2692,-6.8071,0;2.9583,-5.855,0;1.369,-5.045,0;1.9568,-5.854,0;2.4595,-7.3939,0;.8674,-3.5027,0;4.2202,-7.116,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.4613,-8.3939,0;4.9633,-6.4468,0;4.1336,-4.2368,0;3.546,-5.0459,0;.8674,-2.5027,0;1.6772,-4.0922,0;1.6473,-6.8098,0;.8674,.5075,0;.8674,-1.5027,0;4.4282,-8.0942,0;.0553,-4.0939,0;.0758,-5.4487,0;-.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;2.9613,-8.3929,0;1.9613,-8.3948,0;2.4622,-8.8939,0;4.6287,-6.0753,0;5.2979,-6.8184,0;5.3349,-6.1122,0;3.729,-3.943,0;4.4274,-3.8322,0;4.5382,-4.5306,0;3.1414,-4.7521,0;3.9505,-5.3397,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.1722,-6.9657,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL5193585_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193585_p7.sdf