CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194817_p7 (2537457)

Formula C₁₇H₂₂F₃N₄OS

MW 387.45

InChIKey MWUAUINBVTULOI-NYZJJPGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

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 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.1617

PSA 93.84

MR 104.154

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.98453

PM7_Total_Energy_ev -4992.4953

PM7_Electronic_Energy_ev -38223.63042

PM7_Dipole_Debye 25.66584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.815

PM7_LUMO_Energy_ev -4.172

PM7_COSMO_Area_square_ang 364.29

PM7_COSMO_Volue_cubic_ang 438.01

PM7_Electron_Affinity_ev 4.172

PM7_Ionization_Energy_ev 10.815

PM7_Energy_Gap_ev 6.643

PM7_Global_Hardness_ev 3.3215

PM7_Global_Softness_ev 0.30106879421947913

PM7_Chemical_Potential_ev -7.4935

PM7_Electronigativity_ev 7.4935

PM7_Back_Donation_Energy_ev -0.830375

PM7_Electrophilicity_ev 8.452889093782929

OPENEYE_Name 1-[2-methyl-5-(2-piperazin-4-ium-1-ylthiazol-4-yl)-4-(3,3,3-trifluoropropyl)-1~{H}-pyrrol-3-yl]ethanone

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

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c1csc(n1)N1CC[NH2+]CC1

InChI 1/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3/p+1/fC17H22F3N4OS/h21H/q+1

InChI_3D 1S/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,15,16,9,10,11,12,1,6,8,3,4,2,5,7,17,23,24,25,20,19,18,21,22,26/E:(5,6)(7,8)(18,19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNN+NOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;s8;s3;s15;s16;s4d7;s5s6;s9s10;s7s11s12;d8;s17;s17;s17;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s20;/rC:.369,-4.0437,0;3.2692,-5.8071,0;2.9583,-4.855,0;1.369,-4.045,0;1.9568,-4.854,0;2.4595,-6.3939,0;.8674,-2.5027,0;4.2202,-6.116,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.4613,-7.3939,0;4.9633,-5.4468,0;3.546,-4.0459,0;4.1336,-3.2368,0;4.7212,-2.4277,0;1.6772,-3.0922,0;1.6473,-5.8098,0;.8674,.5075,0;.8674,-1.5027,0;4.4282,-7.0942,0;3.9121,-1.84,0;5.5304,-3.0153,0;5.3089,-1.6185,0;.0553,-3.0939,0;.0758,-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;2.9613,-7.3929,0;1.9613,-7.3948,0;2.4622,-7.8939,0;4.6287,-5.0753,0;5.2979,-5.8184,0;5.3349,-5.1122,0;3.1414,-3.7521,0;3.9505,-4.3397,0;3.729,-2.943,0;4.5382,-3.5306,0;1.1722,-5.9657,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL5194817_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p7.sdf

Formula	C₁₇H₂₂F₃N₄OS
MW	387.45
InChIKey	MWUAUINBVTULOI-NYZJJPGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
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	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.1617
PSA	93.84
MR	104.154
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.98453
PM7_Total_Energy_ev	-4992.4953
PM7_Electronic_Energy_ev	-38223.63042
PM7_Dipole_Debye	25.66584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.815
PM7_LUMO_Energy_ev	-4.172
PM7_COSMO_Area_square_ang	364.29
PM7_COSMO_Volue_cubic_ang	438.01
PM7_Electron_Affinity_ev	4.172
PM7_Ionization_Energy_ev	10.815
PM7_Energy_Gap_ev	6.643
PM7_Global_Hardness_ev	3.3215
PM7_Global_Softness_ev	0.30106879421947913
PM7_Chemical_Potential_ev	-7.4935
PM7_Electronigativity_ev	7.4935
PM7_Back_Donation_Energy_ev	-0.830375
PM7_Electrophilicity_ev	8.452889093782929
OPENEYE_Name	1-[2-methyl-5-(2-piperazin-4-ium-1-ylthiazol-4-yl)-4-(3,3,3-trifluoropropyl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)N2CC[NH2+]CC2)c3c(c(c([nH]3)C)C(=O)C)CCC(F)(F)F
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c1csc(n1)N1CC[NH2+]CC1
InChI	1/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3/p+1/fC17H22F3N4OS/h21H/q+1
InChI_3D	1S/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,15,16,9,10,11,12,1,6,8,3,4,2,5,7,17,23,24,25,20,19,18,21,22,26/E:(5,6)(7,8)(18,19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNN+NOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;s6;s8;s3;s15;s16;s4d7;s5s6;s9s10;s7s11s12;d8;s17;s17;s17;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s20;/rC:.369,-4.0437,0;3.2692,-5.8071,0;2.9583,-4.855,0;1.369,-4.045,0;1.9568,-4.854,0;2.4595,-6.3939,0;.8674,-2.5027,0;4.2202,-6.116,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;2.4613,-7.3939,0;4.9633,-5.4468,0;3.546,-4.0459,0;4.1336,-3.2368,0;4.7212,-2.4277,0;1.6772,-3.0922,0;1.6473,-5.8098,0;.8674,.5075,0;.8674,-1.5027,0;4.4282,-7.0942,0;3.9121,-1.84,0;5.5304,-3.0153,0;5.3089,-1.6185,0;.0553,-3.0939,0;.0758,-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;2.9613,-7.3929,0;1.9613,-7.3948,0;2.4622,-7.8939,0;4.6287,-5.0753,0;5.2979,-5.8184,0;5.3349,-5.1122,0;3.1414,-3.7521,0;3.9505,-4.3397,0;3.729,-2.943,0;4.5382,-3.5306,0;1.1722,-5.9657,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL5194817_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p7.sdf