CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107396_t0 (7892)

Formula C₂₅H₂₇FN₄O₃S

MW 482.57

InChIKey JVIOUDNVAPFCHS-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.929

PSA 104.25

MR 144.823

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.81207

PM7_Total_Energy_ev -5706.82374

PM7_Electronic_Energy_ev -47028.84575

PM7_Dipole_Debye 9.37096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.94

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 499.63

PM7_COSMO_Volue_cubic_ang 557.22

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 7.94

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 3.020003671071953

OPENEYE_Name (1~{Z})-~{N}-[[(5~{R})-3-[3-fluoro-4-[4-[(~{E})-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]ethanimidothioic acid

SMILES c1ccc(cc1)C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CN=C(C)S

Canonical_SMILES C/C(=N/C[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccccc1)/S

InChI 1/C25H27FN4O3S/c1-18(34)27-16-21-17-30(25(32)33-21)20-8-9-23(22(26)15-20)28-11-13-29(14-12-28)24(31)10-7-19-5-3-2-4-6-19/h2-10,15,21H,11-14,16-17H2,1H3,(H,27,34)/f/h34H

InChI_3D 1S/C25H27FN4O3S/c1-18(34)27-16-21-17-30(25(32)33-21)20-8-9-23(22(26)15-20)28-11-13-29(14-12-28)24(31)10-7-19-5-3-2-4-6-19/h2-10,15,21H,11-14,16-17H2,1H3,(H,27,34)/b10-7+/t21-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,14,6,7,15,18,19,20,21,8,25,22,17,9,10,23,12,11,16,13,33,26,28,29,27,31,30,32,34/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;w14;s15;;;;s18;s19;;s22;s17;s23;w17s25;s10s13s22;s11s18s19;s16s20s21;d13;d16;s13s23;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s34;/rC:4.3405,5.5178,0;4.3434,4.5178,0;3.4759,6.0203,0;3.4729,4.0152,0;2.6054,5.5177,0;-.0047,-2.9977,0;-.0046,-1.9976,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;1.5261,-9.1887,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;1.6237,-10.184,0;.5178,-7.7804,0;.6154,-8.7757,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;2.6148,-4.7891,0;.0014,3.0126,0;1.3471,-6.0478,0;2.6069,-1.5002,0;2.3392,-8.6066,0;4.7735,5.7678,0;4.7768,4.2684,0;3.4766,6.5203,0;3.4744,3.5152,0;2.1731,5.769,0;-.4384,-3.2464,0;-.4372,-1.747,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.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;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;1.1261,-10.2328,0;2.1213,-10.1352,0;1.6725,-10.6816,0;.0201,-7.8293,0;1.0154,-7.7316,0;2.2903,-8.109,0;

Duplicates CHEMBL107396_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107396_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107396_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107396_t0.sdf

Formula	C₂₅H₂₇FN₄O₃S
MW	482.57
InChIKey	JVIOUDNVAPFCHS-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.929
PSA	104.25
MR	144.823
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.81207
PM7_Total_Energy_ev	-5706.82374
PM7_Electronic_Energy_ev	-47028.84575
PM7_Dipole_Debye	9.37096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.94
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	499.63
PM7_COSMO_Volue_cubic_ang	557.22
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	7.94
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	3.020003671071953
OPENEYE_Name	(1~{Z})-~{N}-[[(5~{R})-3-[3-fluoro-4-[4-[(~{E})-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]ethanimidothioic acid
SMILES	c1ccc(cc1)C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CN=C(C)S
Canonical_SMILES	C/C(=N/C[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccccc1)/S
InChI	1/C25H27FN4O3S/c1-18(34)27-16-21-17-30(25(32)33-21)20-8-9-23(22(26)15-20)28-11-13-29(14-12-28)24(31)10-7-19-5-3-2-4-6-19/h2-10,15,21H,11-14,16-17H2,1H3,(H,27,34)/f/h34H
InChI_3D	1S/C25H27FN4O3S/c1-18(34)27-16-21-17-30(25(32)33-21)20-8-9-23(22(26)15-20)28-11-13-29(14-12-28)24(31)10-7-19-5-3-2-4-6-19/h2-10,15,21H,11-14,16-17H2,1H3,(H,27,34)/b10-7+/t21-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,14,6,7,15,18,19,20,21,8,25,22,17,9,10,23,12,11,16,13,33,26,28,29,27,31,30,32,34/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;w14;s15;;;;s18;s19;;s22;s17;s23;w17s25;s10s13s22;s11s18s19;s16s20s21;d13;d16;s13s23;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s34;/rC:4.3405,5.5178,0;4.3434,4.5178,0;3.4759,6.0203,0;3.4729,4.0152,0;2.6054,5.5177,0;-.0047,-2.9977,0;-.0046,-1.9976,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;1.5261,-9.1887,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;1.6237,-10.184,0;.5178,-7.7804,0;.6154,-8.7757,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;2.6148,-4.7891,0;.0014,3.0126,0;1.3471,-6.0478,0;2.6069,-1.5002,0;2.3392,-8.6066,0;4.7735,5.7678,0;4.7768,4.2684,0;3.4766,6.5203,0;3.4744,3.5152,0;2.1731,5.769,0;-.4384,-3.2464,0;-.4372,-1.747,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.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;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;1.1261,-10.2328,0;2.1213,-10.1352,0;1.6725,-10.6816,0;.0201,-7.8293,0;1.0154,-7.7316,0;2.2903,-8.109,0;
Duplicates	CHEMBL107396_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107396_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107396_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107396_t0.sdf