CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101179_t0 (1256)

Formula C₁₅H₂₀N₂O₄S

MW 324.39

InChIKey WYGXQAOBMPWKTE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.5356

PSA 99.16

MR 95.22

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.94849

PM7_Total_Energy_ev -3842.23739

PM7_Electronic_Energy_ev -29079.47966

PM7_Dipole_Debye 2.54665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 336.32

PM7_COSMO_Volue_cubic_ang 384.26

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 2.706000830564784

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

SMILES c1cc(cc2c1N=C(C(N2C(=O)OC(C)C)COC)S)OC

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

InChI 1/C15H20N2O4S/c1-9(2)21-15(18)17-12-7-10(20-4)5-6-11(12)16-14(22)13(17)8-19-3/h5-7,9,13H,8H2,1-4H3,(H,16,22)/f/h22H

InChI_3D 1S/C15H20N2O4S/c1-9(2)21-15(18)17-12-7-10(20-4)5-6-11(12)16-14(22)13(17)8-19-3/h5-7,9,13H,8H2,1-4H3,(H,16,22)/t13-/m0/s1

AuxInfo 1/1/N:10,11,13,12,2,1,3,14,15,6,4,5,9,7,8,16,17,18,21,19,20,22/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;;s9;s10s11;s4d7;s5s8s9;d8;s6s12;s8s15;s13s14;s7;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;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;2.7265,4.7627,0;.7265,4.7574,0;-1.732,1.0007,0;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;-.8675,1.5032,0;1.7292,3.7601,0;4.7553,1.6055,0;4.3408,-.4979,0;.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;-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;1.7252,5.2601,0;4.7738,-.248,0;

Duplicates CHEMBL101179_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101179_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101179_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101179_t0.sdf

Formula	C₁₅H₂₀N₂O₄S
MW	324.39
InChIKey	WYGXQAOBMPWKTE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.5356
PSA	99.16
MR	95.22
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.94849
PM7_Total_Energy_ev	-3842.23739
PM7_Electronic_Energy_ev	-29079.47966
PM7_Dipole_Debye	2.54665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	336.32
PM7_COSMO_Volue_cubic_ang	384.26
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	2.706000830564784
OPENEYE_Name	isopropyl (2~{S})-7-methoxy-2-(methoxymethyl)-3-sulfanyl-2~{H}-quinoxaline-1-carboxylate
SMILES	c1cc(cc2c1N=C(C(N2C(=O)OC(C)C)COC)S)OC
Canonical_SMILES	COC[C@H]1C(=Nc2c(N1C(=O)OC(C)C)cc(cc2)OC)S
InChI	1/C15H20N2O4S/c1-9(2)21-15(18)17-12-7-10(20-4)5-6-11(12)16-14(22)13(17)8-19-3/h5-7,9,13H,8H2,1-4H3,(H,16,22)/f/h22H
InChI_3D	1S/C15H20N2O4S/c1-9(2)21-15(18)17-12-7-10(20-4)5-6-11(12)16-14(22)13(17)8-19-3/h5-7,9,13H,8H2,1-4H3,(H,16,22)/t13-/m0/s1
AuxInfo	1/1/N:10,11,13,12,2,1,3,14,15,6,4,5,9,7,8,16,17,18,21,19,20,22/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;;s9;s10s11;s4d7;s5s8s9;d8;s6s12;s8s15;s13s14;s7;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;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;2.7265,4.7627,0;.7265,4.7574,0;-1.732,1.0007,0;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;-.8675,1.5032,0;1.7292,3.7601,0;4.7553,1.6055,0;4.3408,-.4979,0;.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;-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;1.7252,5.2601,0;4.7738,-.248,0;
Duplicates	CHEMBL101179_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101179_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101179_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101179_t0.sdf