CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101994_t0 (2145)

Formula C₁₄H₁₈N₂O₂S

MW 278.37

InChIKey QKGYERSNDDUXDO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

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 3.58

logP 3.2906

PSA 80.7

MR 87.643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.56613

PM7_Total_Energy_ev -3102.806

PM7_Electronic_Energy_ev -22621.12742

PM7_Dipole_Debye 2.62409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 294.88

PM7_COSMO_Volue_cubic_ang 339.53

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.904927119628339

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

SMILES c1ccc2c(c1)N=C(C(N2C(=O)OC(C)C)CC)S

Canonical_SMILES CC[C@H]1C(=Nc2c(N1C(=O)OC(C)C)cccc2)S

InChI 1/C14H18N2O2S/c1-4-11-13(19)15-10-7-5-6-8-12(10)16(11)14(17)18-9(2)3/h5-9,11H,4H2,1-3H3,(H,15,19)/f/h19H

InChI_3D 1S/C14H18N2O2S/c1-4-11-13(19)15-10-7-5-6-8-12(10)16(11)14(17)18-9(2)3/h5-9,11H,4H2,1-3H3,(H,15,19)/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,14,5,9,6,7,8,15,16,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s9s10;s11s12;s5d7;s6s8s9;d8;s8s14;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.5985,2.5124,0;3.4735,1.0079,0;6.182,.532,0;2.7285,4.0127,0;.7285,4.0074,0;5.1971,.7051,0;1.7285,4.0101,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;1.7312,3.0101,0;4.3408,-.4979,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.6445,1.4777,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;2.7272,4.5127,0;2.7298,3.5128,0;3.2285,4.0141,0;.7298,3.5074,0;.2285,4.0061,0;.7272,4.5074,0;5.2836,1.1975,0;5.1106,.2126,0;1.7272,4.5101,0;4.3407,-.9979,0;

Duplicates CHEMBL101994_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101994_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101994_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101994_t0.sdf

Formula	C₁₄H₁₈N₂O₂S
MW	278.37
InChIKey	QKGYERSNDDUXDO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
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	3.58
logP	3.2906
PSA	80.7
MR	87.643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.56613
PM7_Total_Energy_ev	-3102.806
PM7_Electronic_Energy_ev	-22621.12742
PM7_Dipole_Debye	2.62409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	294.88
PM7_COSMO_Volue_cubic_ang	339.53
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.904927119628339
OPENEYE_Name	isopropyl (2~{S})-2-ethyl-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1ccc2c(c1)N=C(C(N2C(=O)OC(C)C)CC)S
Canonical_SMILES	CC[C@H]1C(=Nc2c(N1C(=O)OC(C)C)cccc2)S
InChI	1/C14H18N2O2S/c1-4-11-13(19)15-10-7-5-6-8-12(10)16(11)14(17)18-9(2)3/h5-9,11H,4H2,1-3H3,(H,15,19)/f/h19H
InChI_3D	1S/C14H18N2O2S/c1-4-11-13(19)15-10-7-5-6-8-12(10)16(11)14(17)18-9(2)3/h5-9,11H,4H2,1-3H3,(H,15,19)/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,14,5,9,6,7,8,15,16,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;s9s10;s11s12;s5d7;s6s8s9;d8;s8s14;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.5985,2.5124,0;3.4735,1.0079,0;6.182,.532,0;2.7285,4.0127,0;.7285,4.0074,0;5.1971,.7051,0;1.7285,4.0101,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;1.7312,3.0101,0;4.3408,-.4979,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.6445,1.4777,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;2.7272,4.5127,0;2.7298,3.5128,0;3.2285,4.0141,0;.7298,3.5074,0;.2285,4.0061,0;.7272,4.5074,0;5.2836,1.1975,0;5.1106,.2126,0;1.7272,4.5101,0;4.3407,-.9979,0;
Duplicates	CHEMBL101994_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101994_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101994_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101994_t0.sdf