CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194817_p0 (2537456)

Formula C₁₇H₂₁F₃N₄OS

MW 386.44

InChIKey MWUAUINBVTULOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.9475

PSA 89.26

MR 103.191

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.43185

PM7_Total_Energy_ev -4985.69995

PM7_Electronic_Energy_ev -37746.62451

PM7_Dipole_Debye 6.32831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 361.58

PM7_COSMO_Volue_cubic_ang 435.72

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.656301116333725

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

SMILES c1c(nc(s1)N2CCNCC2)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)N1CCNCC1

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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCNNNNOFFFSHHHHHHHHHHHHHHHHHHHHH/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;/rC:.369,4.0536,0;3.2692,5.817,0;2.9583,4.8649,0;1.369,4.0549,0;1.9568,4.8639,0;2.4595,6.4038,0;.8674,2.5126,0;4.2202,6.1259,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.4613,7.4038,0;4.9633,5.4567,0;3.546,4.0558,0;4.1336,3.2467,0;4.7212,2.4376,0;1.6772,3.1021,0;1.6473,5.8197,0;.8674,-.4976,0;.8674,1.5126,0;4.4282,7.1041,0;3.9121,1.8499,0;5.5304,3.0252,0;5.3089,1.6284,0;.0553,3.1038,0;.0758,4.4586,0;-.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;2.9613,7.4028,0;1.9613,7.4047,0;2.4622,7.9038,0;4.6287,5.0852,0;5.2979,5.8283,0;5.3349,5.1221,0;3.1414,3.762,0;3.9505,4.3496,0;3.729,2.9529,0;4.5382,3.5405,0;1.1722,5.9756,0;.8674,-.9976,0;

Duplicates CHEMBL5194817_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p0.sdf

Formula	C₁₇H₂₁F₃N₄OS
MW	386.44
InChIKey	MWUAUINBVTULOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.9475
PSA	89.26
MR	103.191
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.43185
PM7_Total_Energy_ev	-4985.69995
PM7_Electronic_Energy_ev	-37746.62451
PM7_Dipole_Debye	6.32831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	361.58
PM7_COSMO_Volue_cubic_ang	435.72
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.656301116333725
OPENEYE_Name	1-[2-methyl-5-(2-piperazin-1-ylthiazol-4-yl)-4-(3,3,3-trifluoropropyl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)N2CCNCC2)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)N1CCNCC1
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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCNNNNOFFFSHHHHHHHHHHHHHHHHHHHHH/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;/rC:.369,4.0536,0;3.2692,5.817,0;2.9583,4.8649,0;1.369,4.0549,0;1.9568,4.8639,0;2.4595,6.4038,0;.8674,2.5126,0;4.2202,6.1259,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.4613,7.4038,0;4.9633,5.4567,0;3.546,4.0558,0;4.1336,3.2467,0;4.7212,2.4376,0;1.6772,3.1021,0;1.6473,5.8197,0;.8674,-.4976,0;.8674,1.5126,0;4.4282,7.1041,0;3.9121,1.8499,0;5.5304,3.0252,0;5.3089,1.6284,0;.0553,3.1038,0;.0758,4.4586,0;-.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;2.9613,7.4028,0;1.9613,7.4047,0;2.4622,7.9038,0;4.6287,5.0852,0;5.2979,5.8283,0;5.3349,5.1221,0;3.1414,3.762,0;3.9505,4.3496,0;3.729,2.9529,0;4.5382,3.5405,0;1.1722,5.9756,0;.8674,-.9976,0;
Duplicates	CHEMBL5194817_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194817_p0.sdf