CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187656 (2529578)

Formula C₁₈H₁₇FN₂O₄S

MW 376.4

InChIKey UMCADXBBKQPBAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.3958

PSA 84.09

MR 98.9727

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.29512

PM7_Total_Energy_ev -4635.21479

PM7_Electronic_Energy_ev -34780.67249

PM7_Dipole_Debye 4.55722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 352.04

PM7_COSMO_Volue_cubic_ang 411.94

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.785338613861386

OPENEYE_Name ~{N}-[4-(4-fluorophenyl)-3-oxo-spiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide

SMILES c1cc(cc2c1N(C(=O)C3(O2)CCC3)c4ccc(cc4)F)NS(=O)(=O)C

Canonical_SMILES Fc1ccc(cc1)N1c2ccc(cc2OC2(C1=O)CCC2)NS(=O)(=O)C

InChI 1/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3

InChI_3D 1S/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3

AuxInfo 1/0/N:18,14,5,6,4,2,3,1,15,16,7,12,10,8,9,11,13,17,25,20,19,21,22,23,24,26/E:(3,4)(6,7)(9,10)(23,24)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;;s14;s14;s13s15s16;;s8s9s13;s10;d13;;;s11s17;s12;s18s20d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;/rC:-1.7321,-1.75,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,-3.75,0;;-.866,-2.25,0;-2.5981,-3.25,0;-.866,-3.25,0;0,2.0104,0;.866,-2.25,0;2.0908,-3.9571,0;1.832,-2.9912,0;1.1248,-4.2159,0;.866,-3.25,0;-4.1136,-6.125,0;0,-1.75,0;-4.1136,-4.125,0;1.7321,-1.75,0;-5.1136,-5.125,0;-3.1136,-5.125,0;0,-3.75,0;0,3.0104,0;-4.1136,-5.125,0;-1.7321,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0311,-2,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-4.25,0;2.5737,-3.8277,0;2.2202,-4.4401,0;1.7025,-2.5082,0;2.3149,-2.8618,0;1.2543,-4.6989,0;.6419,-4.3453,0;-4.6136,-6.125,0;-3.6136,-6.125,0;-4.1136,-6.625,0;-4.5466,-3.875,0;

Duplicates CHEMBL5187656

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187656.sdf

Formula	C₁₈H₁₇FN₂O₄S
MW	376.4
InChIKey	UMCADXBBKQPBAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.3958
PSA	84.09
MR	98.9727
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.29512
PM7_Total_Energy_ev	-4635.21479
PM7_Electronic_Energy_ev	-34780.67249
PM7_Dipole_Debye	4.55722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	352.04
PM7_COSMO_Volue_cubic_ang	411.94
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.785338613861386
OPENEYE_Name	~{N}-[4-(4-fluorophenyl)-3-oxo-spiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide
SMILES	c1cc(cc2c1N(C(=O)C3(O2)CCC3)c4ccc(cc4)F)NS(=O)(=O)C
Canonical_SMILES	Fc1ccc(cc1)N1c2ccc(cc2OC2(C1=O)CCC2)NS(=O)(=O)C
InChI	1/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3
InChI_3D	1S/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3
AuxInfo	1/0/N:18,14,5,6,4,2,3,1,15,16,7,12,10,8,9,11,13,17,25,20,19,21,22,23,24,26/E:(3,4)(6,7)(9,10)(23,24)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;;;s14;s14;s13s15s16;;s8s9s13;s10;d13;;;s11s17;s12;s18s20d22d23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;/rC:-1.7321,-1.75,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,-3.75,0;;-.866,-2.25,0;-2.5981,-3.25,0;-.866,-3.25,0;0,2.0104,0;.866,-2.25,0;2.0908,-3.9571,0;1.832,-2.9912,0;1.1248,-4.2159,0;.866,-3.25,0;-4.1136,-6.125,0;0,-1.75,0;-4.1136,-4.125,0;1.7321,-1.75,0;-5.1136,-5.125,0;-3.1136,-5.125,0;0,-3.75,0;0,3.0104,0;-4.1136,-5.125,0;-1.7321,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0311,-2,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-4.25,0;2.5737,-3.8277,0;2.2202,-4.4401,0;1.7025,-2.5082,0;2.3149,-2.8618,0;1.2543,-4.6989,0;.6419,-4.3453,0;-4.6136,-6.125,0;-3.6136,-6.125,0;-4.1136,-6.625,0;-4.5466,-3.875,0;
Duplicates	CHEMBL5187656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187656.sdf