CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16055 (12776)

Formula C₁₇H₁₂F₃NO₄S

MW 383.35

InChIKey ONBSHRSJOPSEGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 4.19878

PSA 95.77

MR 84.6518

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.02636

PM7_Total_Energy_ev -5190.22035

PM7_Electronic_Energy_ev -35425.42807

PM7_Dipole_Debye 2.65189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.262

PM7_LUMO_Energy_ev -1.545

PM7_COSMO_Area_square_ang 344.63

PM7_COSMO_Volue_cubic_ang 395.48

PM7_Electron_Affinity_ev 1.545

PM7_Ionization_Energy_ev 10.262

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -5.9035

PM7_Electronigativity_ev 5.9035

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 3.9980856085809338

OPENEYE_Name 3-[(1~{S})-2,2-difluoro-1-hydroxy-7-methylsulfonyl-indan-4-yl]oxy-5-fluoro-benzonitrile

SMILES C(#N)c1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(=O)(=O)C

Canonical_SMILES N#Cc1cc(cc(c1)F)Oc1ccc(c2c1CC([C@H]2O)(F)F)S(=O)(=O)C

InChI 1/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3

InChI_3D 1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:17,2,3,5,4,6,14,1,7,12,11,8,10,13,9,15,16,23,24,25,18,21,19,20,22,26/E:(19,20)(23,24)/CRV:26.6/rA:38cCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHH/rB:;d2;;;;s1d4s5;;s8;s2d8;s4d6;d5s6;s3d9;s8;s9;s14s15;;t1;;;s15;s10s11;s12;s16;s16;s13s17d19d20;s2;s3;s4;s5;s6;s14;s14;s15;s17;s17;s17;s21;/rC:-2.5976,2.2529,0;;0,-1.0058,0;-.8648,2.2591,0;-1.7345,3.7606,0;.0005,3.7631,0;-1.733,2.7554,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.002,2.7579,0;-.8677,4.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.8669,-3.5037,0;-3.4622,1.7504,0;1.8674,-2.5043,0;-.1326,-2.5031,0;4.2093,-2.1935,0;.868,2.2579,0;-.8692,5.2695,0;4.0289,.1656,0;4.029,-1.1727,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;-.8641,1.7591,0;-2.1686,4.0087,0;.4339,4.0125,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;1.3669,-3.504,0;.3669,-3.5034,0;.8666,-4.0037,0;4.2093,-2.6935,0;

Duplicates DB16055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16055.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16055.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16055.sdf

Formula	C₁₇H₁₂F₃NO₄S
MW	383.35
InChIKey	ONBSHRSJOPSEGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	4.19878
PSA	95.77
MR	84.6518
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.02636
PM7_Total_Energy_ev	-5190.22035
PM7_Electronic_Energy_ev	-35425.42807
PM7_Dipole_Debye	2.65189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.262
PM7_LUMO_Energy_ev	-1.545
PM7_COSMO_Area_square_ang	344.63
PM7_COSMO_Volue_cubic_ang	395.48
PM7_Electron_Affinity_ev	1.545
PM7_Ionization_Energy_ev	10.262
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-5.9035
PM7_Electronigativity_ev	5.9035
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	3.9980856085809338
OPENEYE_Name	3-[(1~{S})-2,2-difluoro-1-hydroxy-7-methylsulfonyl-indan-4-yl]oxy-5-fluoro-benzonitrile
SMILES	C(#N)c1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(=O)(=O)C
Canonical_SMILES	N#Cc1cc(cc(c1)F)Oc1ccc(c2c1CC([C@H]2O)(F)F)S(=O)(=O)C
InChI	1/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3
InChI_3D	1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:17,2,3,5,4,6,14,1,7,12,11,8,10,13,9,15,16,23,24,25,18,21,19,20,22,26/E:(19,20)(23,24)/CRV:26.6/rA:38cCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHH/rB:;d2;;;;s1d4s5;;s8;s2d8;s4d6;d5s6;s3d9;s8;s9;s14s15;;t1;;;s15;s10s11;s12;s16;s16;s13s17d19d20;s2;s3;s4;s5;s6;s14;s14;s15;s17;s17;s17;s21;/rC:-2.5976,2.2529,0;;0,-1.0058,0;-.8648,2.2591,0;-1.7345,3.7606,0;.0005,3.7631,0;-1.733,2.7554,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.002,2.7579,0;-.8677,4.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.8669,-3.5037,0;-3.4622,1.7504,0;1.8674,-2.5043,0;-.1326,-2.5031,0;4.2093,-2.1935,0;.868,2.2579,0;-.8692,5.2695,0;4.0289,.1656,0;4.029,-1.1727,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;-.8641,1.7591,0;-2.1686,4.0087,0;.4339,4.0125,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;1.3669,-3.504,0;.3669,-3.5034,0;.8666,-4.0037,0;4.2093,-2.6935,0;
Duplicates	DB16055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16055.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16055.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16055.sdf