CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192433_s0_t1 (2534812)

Formula C₁₆H₁₃ClFNO

MW 289.74

InChIKey WSBRAVBTDKGUCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.3821

PSA 25.16

MR 79.485

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.01462

PM7_Total_Energy_ev -3353.9303

PM7_Electronic_Energy_ev -22255.80901

PM7_Dipole_Debye 6.61875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 285.85

PM7_COSMO_Volue_cubic_ang 330.19

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.5849661894136604

OPENEYE_Name 3-chloro-5-fluoro-1-(2-phenylethyl)indol-2-ol

SMILES c1ccc(cc1)CCn2c3ccc(cc3c(c2O)Cl)F

Canonical_SMILES Fc1ccc2c(c1)c(Cl)c(n2CCc1ccccc1)O

InChI 1/C16H13ClFNO/c17-15-13-10-12(18)6-7-14(13)19(16(15)20)9-8-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2

InChI_3D 1S/C16H13ClFNO/c17-15-13-10-12(18)6-7-14(13)19(16(15)20)9-8-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,15,16,8,10,12,9,11,14,13,20,19,17,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9d13;s10;s15;s11s13s16;s13;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;/rC:4.242,6.0821,0;4.9134,5.3409,0;3.2633,5.877,0;4.6027,4.3849,0;2.9527,4.921,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.6208,4.1701,0;1.736,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;3.0028,-1.2636,0;4.3965,6.5576,0;5.4023,5.4455,0;2.9292,6.2491,0;4.9384,4.0143,0;2.4633,4.8185,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5358,.9354,0;

Duplicates CHEMBL5192433_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192433_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192433_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192433_s0_t1.sdf

Formula	C₁₆H₁₃ClFNO
MW	289.74
InChIKey	WSBRAVBTDKGUCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.3821
PSA	25.16
MR	79.485
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.01462
PM7_Total_Energy_ev	-3353.9303
PM7_Electronic_Energy_ev	-22255.80901
PM7_Dipole_Debye	6.61875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	285.85
PM7_COSMO_Volue_cubic_ang	330.19
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.5849661894136604
OPENEYE_Name	3-chloro-5-fluoro-1-(2-phenylethyl)indol-2-ol
SMILES	c1ccc(cc1)CCn2c3ccc(cc3c(c2O)Cl)F
Canonical_SMILES	Fc1ccc2c(c1)c(Cl)c(n2CCc1ccccc1)O
InChI	1/C16H13ClFNO/c17-15-13-10-12(18)6-7-14(13)19(16(15)20)9-8-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2
InChI_3D	1S/C16H13ClFNO/c17-15-13-10-12(18)6-7-14(13)19(16(15)20)9-8-11-4-2-1-3-5-11/h1-7,10,20H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,15,16,8,10,12,9,11,14,13,20,19,17,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9d13;s10;s15;s11s13s16;s13;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;/rC:4.242,6.0821,0;4.9134,5.3409,0;3.2633,5.877,0;4.6027,4.3849,0;2.9527,4.921,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.6208,4.1701,0;1.736,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;3.0028,-1.2636,0;4.3965,6.5576,0;5.4023,5.4455,0;2.9292,6.2491,0;4.9384,4.0143,0;2.4633,4.8185,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5358,.9354,0;
Duplicates	CHEMBL5192433_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192433_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192433_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192433_s0_t1.sdf