CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07538_s0_p0 (6999)

Formula C₁₅H₁₀F₃N₃O₄S₂

MW 417.38

InChIKey RGVVHQNJKUNSFQ-RNECZCFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.9611

PSA 159.93

MR 95.8298

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.79868

PM7_Total_Energy_ev -5466.18741

PM7_Electronic_Energy_ev -37055.49248

PM7_Dipole_Debye 7.82725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -2.054

PM7_COSMO_Area_square_ang 356.11

PM7_COSMO_Volue_cubic_ang 407.73

PM7_Electron_Affinity_ev 2.054

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.036

PM7_Global_Hardness_ev 3.518

PM7_Global_Softness_ev 0.28425241614553726

PM7_Chemical_Potential_ev -5.572

PM7_Electronigativity_ev 5.572

PM7_Back_Donation_Energy_ev -0.8795

PM7_Electrophilicity_ev 4.4126185332575325

OPENEYE_Name 4-[5-[(~{Z})-(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]-2-furyl]-2-(trifluoromethyl)benzenesulfonamide

SMILES c1cc(c(cc1c2ccc(o2)C=C3C(=O)NC(=N)S3)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1

InChI 1/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/f/h19,21H,20H2

InChI_3D 1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-

AuxInfo 1/1/N:1,4,3,2,5,14,6,10,7,9,11,8,12,13,15,23,24,25,16,18,17,19,20,21,22,26,27/E:(16,17,18)(23,24)/F:m/E:m/CRV:27.6/rA:37nCCCCCCCCCCCCCCCNNNOOOOFFFSSHHHHHHHHHH/rB:d1;;s3;;s1d5;s5;s2d7;d3s6;d4;;s11;;s10w11;s7;w13;s12s13;;d12;;;s9s10;s15;s15;s15;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s14;s16;s17;s18;s18;/rC:.0998,4.8681,0;.5067,5.7873,0;-2.2778,3.6428,0;-2.3807,2.6466,0;-1.4867,5.5703,0;-.8948,4.7643,0;-1.0799,6.4895,0;-.0811,6.6027,0;-1.2995,3.8498,0;-1.466,2.2386,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-2.1158,7.9,0;2.2646,1.2597,0;1.0014,0,0;1.0319,9.1174,0;-.5889,-.8082,0;1.5416,7.7982,0;-.2873,8.6077,0;-.7948,2.9861,0;-1.3098,8.4919,0;-2.9218,7.308,0;-2.7077,8.706,0;.5007,1.5426,0;.6271,8.2029,0;.394,4.4638,0;1.004,5.8392,0;-2.6495,3.9772,0;-2.8136,2.3963,0;-1.9838,5.5162,0;-1.6291,.9258,0;2.3692,1.7486,0;1.2948,-.4048,0;1.529,9.1707,0;.7371,9.5212,0;

Duplicates DB07538_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07538_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07538_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07538_s0_p0.sdf

Formula	C₁₅H₁₀F₃N₃O₄S₂
MW	417.38
InChIKey	RGVVHQNJKUNSFQ-RNECZCFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.9611
PSA	159.93
MR	95.8298
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.79868
PM7_Total_Energy_ev	-5466.18741
PM7_Electronic_Energy_ev	-37055.49248
PM7_Dipole_Debye	7.82725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-2.054
PM7_COSMO_Area_square_ang	356.11
PM7_COSMO_Volue_cubic_ang	407.73
PM7_Electron_Affinity_ev	2.054
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.036
PM7_Global_Hardness_ev	3.518
PM7_Global_Softness_ev	0.28425241614553726
PM7_Chemical_Potential_ev	-5.572
PM7_Electronigativity_ev	5.572
PM7_Back_Donation_Energy_ev	-0.8795
PM7_Electrophilicity_ev	4.4126185332575325
OPENEYE_Name	4-[5-[(~{Z})-(2-imino-4-oxo-thiazolidin-5-ylidene)methyl]-2-furyl]-2-(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1c2ccc(o2)C=C3C(=O)NC(=N)S3)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1
InChI	1/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/f/h19,21H,20H2
InChI_3D	1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
AuxInfo	1/1/N:1,4,3,2,5,14,6,10,7,9,11,8,12,13,15,23,24,25,16,18,17,19,20,21,22,26,27/E:(16,17,18)(23,24)/F:m/E:m/CRV:27.6/rA:37nCCCCCCCCCCCCCCCNNNOOOOFFFSSHHHHHHHHHH/rB:d1;;s3;;s1d5;s5;s2d7;d3s6;d4;;s11;;s10w11;s7;w13;s12s13;;d12;;;s9s10;s15;s15;s15;s11s13;s8s18d20d21;s1;s2;s3;s4;s5;s14;s16;s17;s18;s18;/rC:.0998,4.8681,0;.5067,5.7873,0;-2.2778,3.6428,0;-2.3807,2.6466,0;-1.4867,5.5703,0;-.8948,4.7643,0;-1.0799,6.4895,0;-.0811,6.6027,0;-1.2995,3.8498,0;-1.466,2.2386,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-2.1158,7.9,0;2.2646,1.2597,0;1.0014,0,0;1.0319,9.1174,0;-.5889,-.8082,0;1.5416,7.7982,0;-.2873,8.6077,0;-.7948,2.9861,0;-1.3098,8.4919,0;-2.9218,7.308,0;-2.7077,8.706,0;.5007,1.5426,0;.6271,8.2029,0;.394,4.4638,0;1.004,5.8392,0;-2.6495,3.9772,0;-2.8136,2.3963,0;-1.9838,5.5162,0;-1.6291,.9258,0;2.3692,1.7486,0;1.2948,-.4048,0;1.529,9.1707,0;.7371,9.5212,0;
Duplicates	DB07538_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07538_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07538_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07538_s0_p0.sdf