CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103710_t0 (3820)

Formula C₁₄H₁₅ClN₂O₂S

MW 310.8

InChIKey RKMJPAYRUBGYGO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

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 4.27

logP 4.0692

PSA 80.7

MR 92.179

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.99624

PM7_Total_Energy_ev -3328.4056

PM7_Electronic_Energy_ev -23756.35562

PM7_Dipole_Debye 3.64862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 313.04

PM7_COSMO_Volue_cubic_ang 355.67

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.2312613547884763

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

SMILES c1cc(cc2c1N=C(C(N2C(=O)OC(=C)C)CC)S)Cl

Canonical_SMILES CC[C@@H]1N(C(=O)OC(=C)C)c2cc(Cl)ccc2N=C1S

InChI 1/C14H15ClN2O2S/c1-4-11-13(20)16-10-6-5-9(15)7-12(10)17(11)14(18)19-8(2)3/h5-7,11H,2,4H2,1,3H3,(H,16,20)/f/h20H

InChI_3D 1S/C14H15ClN2O2S/c1-4-11-13(20)16-10-6-5-9(15)7-12(10)17(11)14(18)19-8(2)3/h5-7,11H,2,4H2,1,3H3,(H,16,20)/t11-/m0/s1

AuxInfo 1/1/N:13,8,12,14,2,1,3,9,6,4,11,5,7,10,20,15,16,17,18,19/F:m/rA:35cCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d8;;s7;s9;;s11s13;s4d7;s5s10s11;d10;s9s10;s7;s6;s1;s2;s3;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s19;/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;4.3252,4.517,0;3.4605,4.0147,0;2.5985,2.5124,0;3.4735,1.0079,0;2.5932,4.5124,0;6.182,.532,0;5.1971,.7051,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7312,3.0101,0;3.4632,3.0147,0;4.3408,-.4979,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.7589,4.2682,0;4.3239,5.017,0;3.6445,1.4777,0;2.842,4.9461,0;2.3443,4.0787,0;2.1595,4.7612,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;5.1106,.2126,0;5.2836,1.1975,0;4.3407,-.9979,0;

Duplicates CHEMBL103710_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103710_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103710_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103710_t0.sdf

Formula	C₁₄H₁₅ClN₂O₂S
MW	310.8
InChIKey	RKMJPAYRUBGYGO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
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	4.27
logP	4.0692
PSA	80.7
MR	92.179
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.99624
PM7_Total_Energy_ev	-3328.4056
PM7_Electronic_Energy_ev	-23756.35562
PM7_Dipole_Debye	3.64862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	313.04
PM7_COSMO_Volue_cubic_ang	355.67
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.2312613547884763
OPENEYE_Name	isopropenyl (2~{S})-7-chloro-2-ethyl-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1cc(cc2c1N=C(C(N2C(=O)OC(=C)C)CC)S)Cl
Canonical_SMILES	CC[C@@H]1N(C(=O)OC(=C)C)c2cc(Cl)ccc2N=C1S
InChI	1/C14H15ClN2O2S/c1-4-11-13(20)16-10-6-5-9(15)7-12(10)17(11)14(18)19-8(2)3/h5-7,11H,2,4H2,1,3H3,(H,16,20)/f/h20H
InChI_3D	1S/C14H15ClN2O2S/c1-4-11-13(20)16-10-6-5-9(15)7-12(10)17(11)14(18)19-8(2)3/h5-7,11H,2,4H2,1,3H3,(H,16,20)/t11-/m0/s1
AuxInfo	1/1/N:13,8,12,14,2,1,3,9,6,4,11,5,7,10,20,15,16,17,18,19/F:m/rA:35cCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d8;;s7;s9;;s11s13;s4d7;s5s10s11;d10;s9s10;s7;s6;s1;s2;s3;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s19;/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;4.3252,4.517,0;3.4605,4.0147,0;2.5985,2.5124,0;3.4735,1.0079,0;2.5932,4.5124,0;6.182,.532,0;5.1971,.7051,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7312,3.0101,0;3.4632,3.0147,0;4.3408,-.4979,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.7589,4.2682,0;4.3239,5.017,0;3.6445,1.4777,0;2.842,4.9461,0;2.3443,4.0787,0;2.1595,4.7612,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;5.1106,.2126,0;5.2836,1.1975,0;4.3407,-.9979,0;
Duplicates	CHEMBL103710_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103710_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103710_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103710_t0.sdf