CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101648_t0 (1760)

Formula C₁₅H₁₉FN₂O₂S

MW 310.39

InChIKey YVQLXLMFZVYURO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 5

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 4.17

logP 3.8214

PSA 80.7

MR 92.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.47532

PM7_Total_Energy_ev -3704.78124

PM7_Electronic_Energy_ev -26247.38416

PM7_Dipole_Debye 3.81472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 328.07

PM7_COSMO_Volue_cubic_ang 367.24

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.0880773801875883

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

SMILES c1cc(cc2c1N=C(C(N2C(=O)OCCCC)CC)S)F

Canonical_SMILES CCCCOC(=O)N1[C@@H](CC)C(=Nc2c1cc(F)cc2)S

InChI 1/C15H19FN2O2S/c1-3-5-8-20-15(19)18-12(4-2)14(21)17-11-7-6-10(16)9-13(11)18/h6-7,9,12H,3-5,8H2,1-2H3,(H,17,21)/f/h21H

InChI_3D 1S/C15H19FN2O2S/c1-3-5-8-20-15(19)18-12(4-2)14(21)17-11-7-6-10(16)9-13(11)18/h6-7,9,12H,3-5,8H2,1-2H3,(H,17,21)/t12-/m0/s1

AuxInfo 1/1/N:11,10,13,12,14,2,1,15,3,6,4,9,5,7,8,20,16,17,18,19,21/F:m/rA:40cCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;s9s10;s11;s13;s14;s4d7;s5s8s9;d8;s8s15;s6;s7;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s21;/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;6.182,.532,0;3.4505,7.7647,0;5.1971,.7051,0;3.4532,6.7647,0;3.4559,5.7647,0;3.4585,4.7647,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7292,3.7601,0;3.4612,3.7647,0;-.8675,1.5032,0;4.3408,-.4979,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;3.9505,7.766,0;2.9505,7.7634,0;3.4492,8.2647,0;5.1106,.2126,0;5.2836,1.1975,0;2.9532,6.7634,0;3.9532,6.766,0;2.9559,5.7634,0;3.9559,5.766,0;2.9585,4.7634,0;3.9585,4.766,0;4.3407,-.9979,0;

Duplicates CHEMBL101648_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101648_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101648_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101648_t0.sdf

Formula	C₁₅H₁₉FN₂O₂S
MW	310.39
InChIKey	YVQLXLMFZVYURO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	5
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	4.17
logP	3.8214
PSA	80.7
MR	92.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.47532
PM7_Total_Energy_ev	-3704.78124
PM7_Electronic_Energy_ev	-26247.38416
PM7_Dipole_Debye	3.81472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	328.07
PM7_COSMO_Volue_cubic_ang	367.24
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.0880773801875883
OPENEYE_Name	butyl (2~{S})-2-ethyl-7-fluoro-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1cc(cc2c1N=C(C(N2C(=O)OCCCC)CC)S)F
Canonical_SMILES	CCCCOC(=O)N1[C@@H](CC)C(=Nc2c1cc(F)cc2)S
InChI	1/C15H19FN2O2S/c1-3-5-8-20-15(19)18-12(4-2)14(21)17-11-7-6-10(16)9-13(11)18/h6-7,9,12H,3-5,8H2,1-2H3,(H,17,21)/f/h21H
InChI_3D	1S/C15H19FN2O2S/c1-3-5-8-20-15(19)18-12(4-2)14(21)17-11-7-6-10(16)9-13(11)18/h6-7,9,12H,3-5,8H2,1-2H3,(H,17,21)/t12-/m0/s1
AuxInfo	1/1/N:11,10,13,12,14,2,1,15,3,6,4,9,5,7,8,20,16,17,18,19,21/F:m/rA:40cCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;s9s10;s11;s13;s14;s4d7;s5s8s9;d8;s8s15;s6;s7;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s21;/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;6.182,.532,0;3.4505,7.7647,0;5.1971,.7051,0;3.4532,6.7647,0;3.4559,5.7647,0;3.4585,4.7647,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7292,3.7601,0;3.4612,3.7647,0;-.8675,1.5032,0;4.3408,-.4979,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;3.9505,7.766,0;2.9505,7.7634,0;3.4492,8.2647,0;5.1106,.2126,0;5.2836,1.1975,0;2.9532,6.7634,0;3.9532,6.766,0;2.9559,5.7634,0;3.9559,5.766,0;2.9585,4.7634,0;3.9585,4.766,0;4.3407,-.9979,0;
Duplicates	CHEMBL101648_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101648_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101648_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101648_t0.sdf