CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00448_s0_p7_t0 (459)

Formula C₁₆H₁₅F₃N₃O₂S

MW 370.37

InChIKey CGIIHWCDAZARMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.5533

PSA 83.12

MR 92.0355

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.99512

PM7_Total_Energy_ev -4851.7322

PM7_Electronic_Energy_ev -31268.50364

PM7_Dipole_Debye 14.80623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.706

PM7_LUMO_Energy_ev -8.036

PM7_COSMO_Area_square_ang 353.42

PM7_COSMO_Volue_cubic_ang 392.15

PM7_Electron_Affinity_ev 8.036

PM7_Ionization_Energy_ev 12.706

PM7_Energy_Gap_ev 4.67

PM7_Global_Hardness_ev 2.335

PM7_Global_Softness_ev 0.4282655246252677

PM7_Chemical_Potential_ev -10.371

PM7_Electronigativity_ev 10.371

PM7_Back_Donation_Energy_ev -0.58375

PM7_Electrophilicity_ev 23.031614775160598

OPENEYE_Name 2-[(~{S})-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]benzimidazol-2-ylium

SMILES c1cnc(c(c1OCC(F)(F)F)C)CS(=O)[C+]2N=c3ccccc3=N2

Canonical_SMILES FC(COc1ccnc(c1C)C[S@](=O)[C@@H]1N=c2c(=N1)cccc2)(F)F

InChI 1/C16H13F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3/q+1

InChI_3D 1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7,15H,8-9H2,1H3/t25-/m0/s1

AuxInfo 1/0/N:13,6,7,8,9,1,2,14,15,3,10,11,5,4,12,16,22,23,24,17,18,19,20,21,25/E:(2,3)(4,5)(11,12)(17,18,19)(21,22)/CRV:15+1/rA:38cCCCCCCCCCCCC+CCCCNNNOOFFFSHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;s6;d6;d7;s8;s9s10;;s3;s5;;s15;s2d5;d10s12;d11s12;;s4s15;s16;s16;s16;s12s14d20;s1;s2;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;/rC:6.2808,-3.9764,0;6.7859,-3.1074,0;4.7808,-3.1046,0;5.2808,-3.9707,0;5.2859,-2.2355,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.7808,-3.1032,0;4.7859,-1.3695,0;5.2758,-5.7027,0;5.7733,-6.5702,0;6.291,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;4.7783,-4.8352,0;6.6408,-6.0727,0;4.9058,-7.0677,0;6.2708,-7.4376,0;4.2858,-.5035,0;6.5289,-4.4105,0;7.2859,-3.1103,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7815,-2.6032,0;3.7801,-3.6032,0;3.2808,-3.1024,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.8421,-5.9514,0;5.7095,-5.454,0;

Duplicates DB00448_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00448_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00448_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00448_s0_p7_t0.sdf

Formula	C₁₆H₁₅F₃N₃O₂S
MW	370.37
InChIKey	CGIIHWCDAZARMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.5533
PSA	83.12
MR	92.0355
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.99512
PM7_Total_Energy_ev	-4851.7322
PM7_Electronic_Energy_ev	-31268.50364
PM7_Dipole_Debye	14.80623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.706
PM7_LUMO_Energy_ev	-8.036
PM7_COSMO_Area_square_ang	353.42
PM7_COSMO_Volue_cubic_ang	392.15
PM7_Electron_Affinity_ev	8.036
PM7_Ionization_Energy_ev	12.706
PM7_Energy_Gap_ev	4.67
PM7_Global_Hardness_ev	2.335
PM7_Global_Softness_ev	0.4282655246252677
PM7_Chemical_Potential_ev	-10.371
PM7_Electronigativity_ev	10.371
PM7_Back_Donation_Energy_ev	-0.58375
PM7_Electrophilicity_ev	23.031614775160598
OPENEYE_Name	2-[(~{S})-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfinyl]benzimidazol-2-ylium
SMILES	c1cnc(c(c1OCC(F)(F)F)C)CS(=O)[C+]2N=c3ccccc3=N2
Canonical_SMILES	FC(COc1ccnc(c1C)C[S@](=O)[C@@H]1N=c2c(=N1)cccc2)(F)F
InChI	1/C16H13F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3/q+1
InChI_3D	1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7,15H,8-9H2,1H3/t25-/m0/s1
AuxInfo	1/0/N:13,6,7,8,9,1,2,14,15,3,10,11,5,4,12,16,22,23,24,17,18,19,20,21,25/E:(2,3)(4,5)(11,12)(17,18,19)(21,22)/CRV:15+1/rA:38cCCCCCCCCCCCC+CCCCNNNOOFFFSHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;s6;d6;d7;s8;s9s10;;s3;s5;;s15;s2d5;d10s12;d11s12;;s4s15;s16;s16;s16;s12s14d20;s1;s2;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;/rC:6.2808,-3.9764,0;6.7859,-3.1074,0;4.7808,-3.1046,0;5.2808,-3.9707,0;5.2859,-2.2355,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.7808,-3.1032,0;4.7859,-1.3695,0;5.2758,-5.7027,0;5.7733,-6.5702,0;6.291,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;4.7857,.3625,0;4.7783,-4.8352,0;6.6408,-6.0727,0;4.9058,-7.0677,0;6.2708,-7.4376,0;4.2858,-.5035,0;6.5289,-4.4105,0;7.2859,-3.1103,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.7815,-2.6032,0;3.7801,-3.6032,0;3.2808,-3.1024,0;5.2188,-1.1195,0;4.3529,-1.6196,0;4.8421,-5.9514,0;5.7095,-5.454,0;
Duplicates	DB00448_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00448_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00448_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00448_s0_p7_t0.sdf