CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196354 (2539132)

Formula C₁₆H₁₈F₂N₂OS

MW 324.39

InChIKey OXDSCNDPIPBYOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.0909

PSA 66.29

MR 82.4908

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.99953

PM7_Total_Energy_ev -3983.26932

PM7_Electronic_Energy_ev -27810.61749

PM7_Dipole_Debye 3.76822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 317.83

PM7_COSMO_Volue_cubic_ang 367.33

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.0110157242899755

OPENEYE_Name (1~{S})-1-(4,4-difluorocyclohexyl)-2-[(7~{S})-9-thia-4,6-diazatricyclo[6.3.0.0^{2,6}]undeca-1(8),2,4,10-tetraen-7-yl]ethanol

SMILES c1csc2c1-c3cncn3C2CC(C4CCC(CC4)(F)F)O

Canonical_SMILES O[C@H](C1CCC(CC1)(F)F)C[C@H]1c2sccc2c2n1cnc2

InChI 1/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2

InChI_3D 1S/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2/t12-,14-/m0/s1

AuxInfo 1/0/N:8,9,1,10,11,3,15,2,4,13,5,12,6,16,7,14,20,21,17,18,19,22/E:(1,2)(4,5)(17,18)/rA:40cCCCCCCCCCCCCCCCCNNOFFSHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s5;d5;;;s8;s9;s7;s8s9;s10s11;s12;s13s15;s2d4;s4s6s12;s16;s14;s14;s3s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s19;/rC:-.8135,-.5882,0;-3.4392,-.5809,0;;-3.9337,.9598,0;-1.6243,.0038,0;-2.628,.0038,0;-1.3119,.9579,0;-5.5242,5.8101,0;-5.7609,4.0914,0;-6.52,5.9473,0;-6.7567,4.2285,0;-2.1261,1.55,0;-5.1497,4.8829,0;-7.1413,5.1572,0;-3.3019,2.8461,0;-3.9738,3.5868,0;-4.2462,.0098,0;-2.9336,.9561,0;-3.2332,4.2587,0;-7.811,5.8998,0;-7.9868,4.6232,0;-.308,.9554,0;-.8147,-1.0882,0;-3.441,-1.0809,0;.4752,-.1556,0;-4.2261,1.3654,0;-5.0352,5.9145,0;-5.5425,6.3098,0;-5.9136,3.6153,0;-5.3183,3.8587,0;-6.3658,6.4229,0;-6.9612,6.1825,0;-7.245,4.1213,0;-6.7368,3.7289,0;-1.7921,1.9221,0;-4.7261,5.1486,0;-3.6723,2.5102,0;-2.9316,3.1821,0;-4.3442,3.2508,0;-3.339,4.7473,0;

Duplicates CHEMBL5196354

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196354.sdf

Formula	C₁₆H₁₈F₂N₂OS
MW	324.39
InChIKey	OXDSCNDPIPBYOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.0909
PSA	66.29
MR	82.4908
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.99953
PM7_Total_Energy_ev	-3983.26932
PM7_Electronic_Energy_ev	-27810.61749
PM7_Dipole_Debye	3.76822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	317.83
PM7_COSMO_Volue_cubic_ang	367.33
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.0110157242899755
OPENEYE_Name	(1~{S})-1-(4,4-difluorocyclohexyl)-2-[(7~{S})-9-thia-4,6-diazatricyclo[6.3.0.0^{2,6}]undeca-1(8),2,4,10-tetraen-7-yl]ethanol
SMILES	c1csc2c1-c3cncn3C2CC(C4CCC(CC4)(F)F)O
Canonical_SMILES	O[C@H](C1CCC(CC1)(F)F)C[C@H]1c2sccc2c2n1cnc2
InChI	1/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2
InChI_3D	1S/C16H18F2N2OS/c17-16(18)4-1-10(2-5-16)14(21)7-12-15-11(3-6-22-15)13-8-19-9-20(12)13/h3,6,8-10,12,14,21H,1-2,4-5,7H2/t12-,14-/m0/s1
AuxInfo	1/0/N:8,9,1,10,11,3,15,2,4,13,5,12,6,16,7,14,20,21,17,18,19,22/E:(1,2)(4,5)(17,18)/rA:40cCCCCCCCCCCCCCCCCNNOFFSHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s5;d5;;;s8;s9;s7;s8s9;s10s11;s12;s13s15;s2d4;s4s6s12;s16;s14;s14;s3s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s19;/rC:-.8135,-.5882,0;-3.4392,-.5809,0;;-3.9337,.9598,0;-1.6243,.0038,0;-2.628,.0038,0;-1.3119,.9579,0;-5.5242,5.8101,0;-5.7609,4.0914,0;-6.52,5.9473,0;-6.7567,4.2285,0;-2.1261,1.55,0;-5.1497,4.8829,0;-7.1413,5.1572,0;-3.3019,2.8461,0;-3.9738,3.5868,0;-4.2462,.0098,0;-2.9336,.9561,0;-3.2332,4.2587,0;-7.811,5.8998,0;-7.9868,4.6232,0;-.308,.9554,0;-.8147,-1.0882,0;-3.441,-1.0809,0;.4752,-.1556,0;-4.2261,1.3654,0;-5.0352,5.9145,0;-5.5425,6.3098,0;-5.9136,3.6153,0;-5.3183,3.8587,0;-6.3658,6.4229,0;-6.9612,6.1825,0;-7.245,4.1213,0;-6.7368,3.7289,0;-1.7921,1.9221,0;-4.7261,5.1486,0;-3.6723,2.5102,0;-2.9316,3.1821,0;-4.3442,3.2508,0;-3.339,4.7473,0;
Duplicates	CHEMBL5196354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196354.sdf