CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101255_t0 (1335)

Formula C₁₄H₁₇FN₂O₂S₂

MW 328.42

InChIKey UGKQRZLSEORELA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.3827

PSA 106

MR 95.192

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.20886

PM7_Total_Energy_ev -3731.51821

PM7_Electronic_Energy_ev -26768.40904

PM7_Dipole_Debye 3.42933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 315.22

PM7_COSMO_Volue_cubic_ang 376.65

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.0379168653158524

OPENEYE_Name isopropyl (2~{S})-7-fluoro-2-(methylsulfanylmethyl)-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate

SMILES c1cc(cc2c1N=C(C(N2C(=O)OC(C)C)CSC)S)F

Canonical_SMILES CSC[C@H]1C(=Nc2c(N1C(=O)OC(C)C)cc(cc2)F)S

InChI 1/C14H17FN2O2S2/c1-8(2)19-14(18)17-11-6-9(15)4-5-10(11)16-13(20)12(17)7-21-3/h4-6,8,12H,7H2,1-3H3,(H,16,20)/f/h20H

InChI_3D 1S/C14H17FN2O2S2/c1-8(2)19-14(18)17-11-6-9(15)4-5-10(11)16-13(20)12(17)7-21-3/h4-6,8,12H,7H2,1-3H3,(H,16,20)/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,2,1,3,13,14,6,4,5,9,7,8,19,15,16,17,18,20,21/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNOOFSSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;s9;s10s11;s4d7;s5s8s9;d8;s8s14;s6;s7;s12s13;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s20;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.5965,3.2624,0;3.4735,1.0079,0;2.7265,4.7627,0;.7265,4.7574,0;5.6949,1.2634,0;3.8156,1.9476,0;1.7265,4.7601,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4612,3.7647,0;1.7292,3.7601,0;-.8675,1.5032,0;4.3408,-.4979,0;4.7553,1.6055,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.966,.9214,0;2.7252,5.2627,0;2.7278,4.2627,0;3.2265,4.7641,0;.7278,4.2574,0;.7252,5.2574,0;.2265,4.7561,0;5.866,1.7332,0;6.1648,1.0923,0;5.5239,.7936,0;3.9866,2.4174,0;3.3458,2.1186,0;1.7252,5.2601,0;4.7738,-.248,0;

Duplicates CHEMBL101255_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101255_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101255_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101255_t0.sdf

Formula	C₁₄H₁₇FN₂O₂S₂
MW	328.42
InChIKey	UGKQRZLSEORELA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.3827
PSA	106
MR	95.192
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.20886
PM7_Total_Energy_ev	-3731.51821
PM7_Electronic_Energy_ev	-26768.40904
PM7_Dipole_Debye	3.42933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	315.22
PM7_COSMO_Volue_cubic_ang	376.65
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.0379168653158524
OPENEYE_Name	isopropyl (2~{S})-7-fluoro-2-(methylsulfanylmethyl)-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1cc(cc2c1N=C(C(N2C(=O)OC(C)C)CSC)S)F
Canonical_SMILES	CSC[C@H]1C(=Nc2c(N1C(=O)OC(C)C)cc(cc2)F)S
InChI	1/C14H17FN2O2S2/c1-8(2)19-14(18)17-11-6-9(15)4-5-10(11)16-13(20)12(17)7-21-3/h4-6,8,12H,7H2,1-3H3,(H,16,20)/f/h20H
InChI_3D	1S/C14H17FN2O2S2/c1-8(2)19-14(18)17-11-6-9(15)4-5-10(11)16-13(20)12(17)7-21-3/h4-6,8,12H,7H2,1-3H3,(H,16,20)/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,2,1,3,13,14,6,4,5,9,7,8,19,15,16,17,18,20,21/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNOOFSSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;s9;s10s11;s4d7;s5s8s9;d8;s8s14;s6;s7;s12s13;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s20;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.5965,3.2624,0;3.4735,1.0079,0;2.7265,4.7627,0;.7265,4.7574,0;5.6949,1.2634,0;3.8156,1.9476,0;1.7265,4.7601,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4612,3.7647,0;1.7292,3.7601,0;-.8675,1.5032,0;4.3408,-.4979,0;4.7553,1.6055,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.966,.9214,0;2.7252,5.2627,0;2.7278,4.2627,0;3.2265,4.7641,0;.7278,4.2574,0;.7252,5.2574,0;.2265,4.7561,0;5.866,1.7332,0;6.1648,1.0923,0;5.5239,.7936,0;3.9866,2.4174,0;3.3458,2.1186,0;1.7252,5.2601,0;4.7738,-.248,0;
Duplicates	CHEMBL101255_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101255_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101255_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101255_t0.sdf