CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103677_s0_t0 (3784)

Formula C₁₆H₂₂N₂O₃S₂

MW 354.48

InChIKey UOHSDUSTTSLJDN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.6423

PSA 115.23

MR 106.533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.9081

PM7_Total_Energy_ev -3874.08336

PM7_Electronic_Energy_ev -30622.50259

PM7_Dipole_Debye 2.74107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 358.5

PM7_COSMO_Volue_cubic_ang 422.44

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.6457740971680956

OPENEYE_Name [(1~{R})-1-methylpropyl] (2~{S})-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate

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

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

InChI 1/C16H22N2O3S2/c1-5-10(2)21-16(19)18-13-8-11(20-3)6-7-12(13)17-15(22)14(18)9-23-4/h6-8,10,14H,5,9H2,1-4H3,(H,17,22)/f/h22H

InChI_3D 1S/C16H22N2O3S2/c1-5-10(2)21-16(19)18-13-8-11(20-3)6-7-12(13)17-15(22)14(18)9-23-4/h6-8,10,14H,5,9H2,1-4H3,(H,17,22)/t10-,14+/m1/s1

AuxInfo 1/1/N:10,11,12,13,15,2,1,3,14,16,6,4,5,9,7,8,17,18,19,20,21,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;;s9;s10;s11s15;s4d7;s5s8s9;d8;s6s12;s8s16;s7;s13s14;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s22;/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;-.2735,4.7547,0;2.7265,4.7627,0;-1.732,1.0007,0;5.6949,1.2634,0;3.8156,1.9476,0;.7265,4.7574,0;1.7265,4.7601,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4612,3.7647,0;-.8675,1.5032,0;1.7292,3.7601,0;4.3408,-.4979,0;4.7553,1.6055,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.966,.9214,0;-.2722,4.2547,0;-.2748,5.2547,0;-.7735,4.7534,0;2.7252,5.2627,0;2.7278,4.2627,0;3.2265,4.7641,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;5.866,1.7332,0;6.1648,1.0923,0;5.5239,.7936,0;3.9866,2.4174,0;3.3458,2.1186,0;.7252,5.2574,0;.7278,4.2574,0;1.7252,5.2601,0;4.7738,-.248,0;

Duplicates CHEMBL103677_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103677_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103677_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103677_s0_t0.sdf

Formula	C₁₆H₂₂N₂O₃S₂
MW	354.48
InChIKey	UOHSDUSTTSLJDN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.6423
PSA	115.23
MR	106.533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.9081
PM7_Total_Energy_ev	-3874.08336
PM7_Electronic_Energy_ev	-30622.50259
PM7_Dipole_Debye	2.74107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	358.5
PM7_COSMO_Volue_cubic_ang	422.44
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.6457740971680956
OPENEYE_Name	[(1~{R})-1-methylpropyl] (2~{S})-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1cc(cc2c1N=C(C(N2C(=O)OC(C)CC)CSC)S)OC
Canonical_SMILES	CSC[C@H]1C(=Nc2c(N1C(=O)O[C@@H](CC)C)cc(cc2)OC)S
InChI	1/C16H22N2O3S2/c1-5-10(2)21-16(19)18-13-8-11(20-3)6-7-12(13)17-15(22)14(18)9-23-4/h6-8,10,14H,5,9H2,1-4H3,(H,17,22)/f/h22H
InChI_3D	1S/C16H22N2O3S2/c1-5-10(2)21-16(19)18-13-8-11(20-3)6-7-12(13)17-15(22)14(18)9-23-4/h6-8,10,14H,5,9H2,1-4H3,(H,17,22)/t10-,14+/m1/s1
AuxInfo	1/1/N:10,11,12,13,15,2,1,3,14,16,6,4,5,9,7,8,17,18,19,20,21,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;;s9;s10;s11s15;s4d7;s5s8s9;d8;s6s12;s8s16;s7;s13s14;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s22;/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;-.2735,4.7547,0;2.7265,4.7627,0;-1.732,1.0007,0;5.6949,1.2634,0;3.8156,1.9476,0;.7265,4.7574,0;1.7265,4.7601,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4612,3.7647,0;-.8675,1.5032,0;1.7292,3.7601,0;4.3408,-.4979,0;4.7553,1.6055,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.966,.9214,0;-.2722,4.2547,0;-.2748,5.2547,0;-.7735,4.7534,0;2.7252,5.2627,0;2.7278,4.2627,0;3.2265,4.7641,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;5.866,1.7332,0;6.1648,1.0923,0;5.5239,.7936,0;3.9866,2.4174,0;3.3458,2.1186,0;.7252,5.2574,0;.7278,4.2574,0;1.7252,5.2601,0;4.7738,-.248,0;
Duplicates	CHEMBL103677_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103677_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103677_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103677_s0_t0.sdf