CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101484_t0 (1568)

Formula C₁₆H₁₉F₂N₃O₂S

MW 355.4

InChIKey OZORNYDGNLNQJZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.1432

PSA 85.22

MR 98.682

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.15451

PM7_Total_Energy_ev -4476.30534

PM7_Electronic_Energy_ev -31043.13979

PM7_Dipole_Debye 3.79006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 358.74

PM7_COSMO_Volue_cubic_ang 396.37

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 2.997752621672493

OPENEYE_Name (1~{Z})-~{N}-[[(5~{R})-3-(3,5-difluoro-4-morpholino-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]ethanimidothioic acid

SMILES c1c(cc(c(c1F)N2CCOCC2)F)C3=NOC(C3)CN=C(C)S

Canonical_SMILES C/C(=N/C[C@@H]1ON=C(C1)c1cc(F)c(c(c1)F)N1CCOCC1)/S

InChI 1/C16H19F2N3O2S/c1-10(24)19-9-12-8-15(20-23-12)11-6-13(17)16(14(18)7-11)21-2-4-22-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,24)/f/h24H

InChI_3D 1S/C16H19F2N3O2S/c1-10(24)19-9-12-8-15(20-23-12)11-6-13(17)16(14(18)7-11)21-2-4-22-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,24)/t12-/m1/s1

AuxInfo 1/1/N:15,10,11,12,13,1,2,9,16,8,3,14,5,6,7,4,22,23,18,17,19,20,21,24/E:(2,3)(4,5)(6,7)(13,14)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s7;;;s10;s11;s9;s8;s14;d7;w8s16;s4s10s11;s12s13;s14s17;s5;s6;s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s24;/rC:1.7396,-2.9976,0;.0044,-3.0026,0;.8764,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;-.0045,-1.9975,0;.8809,-4.5026,0;-1.8523,-8.0627,0;.0725,-5.0939,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.387,-6.0431,0;-1.6407,-9.04,0;-1.3233,-6.4134,0;1.6944,-5.0868,0;-1.1117,-7.3908,0;.8675,-.4975,0;.8675,1.5129,0;1.3874,-6.0433,0;2.6048,-1.4962,0;-.872,-1.5001,0;-2.8045,-7.7573,0;2.1733,-3.2463,0;-.4271,-3.2552,0;-.1793,-4.6619,0;-.3833,-5.2995,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4402,-6.5402,0;-1.152,-8.9342,0;-2.1294,-9.1459,0;-1.5349,-9.5287,0;-1.4291,-5.9247,0;-1.812,-6.5192,0;-2.9103,-7.2686,0;

Duplicates CHEMBL101484_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101484_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101484_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101484_t0.sdf

Formula	C₁₆H₁₉F₂N₃O₂S
MW	355.4
InChIKey	OZORNYDGNLNQJZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.1432
PSA	85.22
MR	98.682
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.15451
PM7_Total_Energy_ev	-4476.30534
PM7_Electronic_Energy_ev	-31043.13979
PM7_Dipole_Debye	3.79006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	358.74
PM7_COSMO_Volue_cubic_ang	396.37
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	2.997752621672493
OPENEYE_Name	(1~{Z})-~{N}-[[(5~{R})-3-(3,5-difluoro-4-morpholino-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]ethanimidothioic acid
SMILES	c1c(cc(c(c1F)N2CCOCC2)F)C3=NOC(C3)CN=C(C)S
Canonical_SMILES	C/C(=N/C[C@@H]1ON=C(C1)c1cc(F)c(c(c1)F)N1CCOCC1)/S
InChI	1/C16H19F2N3O2S/c1-10(24)19-9-12-8-15(20-23-12)11-6-13(17)16(14(18)7-11)21-2-4-22-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,24)/f/h24H
InChI_3D	1S/C16H19F2N3O2S/c1-10(24)19-9-12-8-15(20-23-12)11-6-13(17)16(14(18)7-11)21-2-4-22-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,24)/t12-/m1/s1
AuxInfo	1/1/N:15,10,11,12,13,1,2,9,16,8,3,14,5,6,7,4,22,23,18,17,19,20,21,24/E:(2,3)(4,5)(6,7)(13,14)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s7;;;s10;s11;s9;s8;s14;d7;w8s16;s4s10s11;s12s13;s14s17;s5;s6;s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s24;/rC:1.7396,-2.9976,0;.0044,-3.0026,0;.8764,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;-.0045,-1.9975,0;.8809,-4.5026,0;-1.8523,-8.0627,0;.0725,-5.0939,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.387,-6.0431,0;-1.6407,-9.04,0;-1.3233,-6.4134,0;1.6944,-5.0868,0;-1.1117,-7.3908,0;.8675,-.4975,0;.8675,1.5129,0;1.3874,-6.0433,0;2.6048,-1.4962,0;-.872,-1.5001,0;-2.8045,-7.7573,0;2.1733,-3.2463,0;-.4271,-3.2552,0;-.1793,-4.6619,0;-.3833,-5.2995,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4402,-6.5402,0;-1.152,-8.9342,0;-2.1294,-9.1459,0;-1.5349,-9.5287,0;-1.4291,-5.9247,0;-1.812,-6.5192,0;-2.9103,-7.2686,0;
Duplicates	CHEMBL101484_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101484_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101484_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101484_t0.sdf