CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103494 (3600)

Formula C₁₅H₁₈N₂O₄S

MW 322.38

InChIKey JIBDKZTZHPHLHH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.0585

PSA 93.17

MR 93.2287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.6582

PM7_Total_Energy_ev -3815.16941

PM7_Electronic_Energy_ev -27939.70753

PM7_Dipole_Debye 5.23905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 334.72

PM7_COSMO_Volue_cubic_ang 377.02

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.4106062803435826

OPENEYE_Name isopropenyl (2~{R})-7-methoxy-2-(methylsulfanylmethyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxylate

SMILES c1cc(cc2c1NC(=O)C(N2C(=O)OC(=C)C)CSC)OC

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

InChI 1/C15H18N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,13H,1,8H2,2-4H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H18N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,13H,1,8H2,2-4H3,(H,16,18)/t13-/m0/s1

AuxInfo 1/1/N:8,12,13,14,2,1,3,15,9,6,4,5,11,7,10,16,17,18,19,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d8;;s7;s9;;;s11;s4s7;s5s10s11;d7;d10;s6s13;s9s10;s14s15;s1;s2;s3;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/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;2.5932,4.5124,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4735,1.0079,0;.8611,4.5078,0;-1.732,1.0007,0;7.1669,.359,0;5.1971,.7051,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3408,-.4979,0;3.4632,3.0147,0;-.8675,1.5032,0;1.7312,3.0101,0;6.182,.532,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.0269,4.2635,0;2.5918,5.0124,0;3.6445,1.4777,0;1.11,4.9414,0;.6123,4.0741,0;.4275,4.7566,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;7.0804,-.1335,0;7.6594,.2724,0;7.2534,.8514,0;5.1106,.2126,0;5.2836,1.1975,0;2.6037,-.9989,0;

Duplicates CHEMBL103494

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103494.sdf

Formula	C₁₅H₁₈N₂O₄S
MW	322.38
InChIKey	JIBDKZTZHPHLHH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.0585
PSA	93.17
MR	93.2287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.6582
PM7_Total_Energy_ev	-3815.16941
PM7_Electronic_Energy_ev	-27939.70753
PM7_Dipole_Debye	5.23905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	334.72
PM7_COSMO_Volue_cubic_ang	377.02
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.4106062803435826
OPENEYE_Name	isopropenyl (2~{R})-7-methoxy-2-(methylsulfanylmethyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
SMILES	c1cc(cc2c1NC(=O)C(N2C(=O)OC(=C)C)CSC)OC
Canonical_SMILES	CSC[C@H]1C(=O)Nc2c(N1C(=O)OC(=C)C)cc(cc2)OC
InChI	1/C15H18N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,13H,1,8H2,2-4H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H18N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,13H,1,8H2,2-4H3,(H,16,18)/t13-/m0/s1
AuxInfo	1/1/N:8,12,13,14,2,1,3,15,9,6,4,5,11,7,10,16,17,18,19,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;d8;;s7;s9;;;s11;s4s7;s5s10s11;d7;d10;s6s13;s9s10;s14s15;s1;s2;s3;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/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;2.5932,4.5124,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4735,1.0079,0;.8611,4.5078,0;-1.732,1.0007,0;7.1669,.359,0;5.1971,.7051,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3408,-.4979,0;3.4632,3.0147,0;-.8675,1.5032,0;1.7312,3.0101,0;6.182,.532,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.0269,4.2635,0;2.5918,5.0124,0;3.6445,1.4777,0;1.11,4.9414,0;.6123,4.0741,0;.4275,4.7566,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;7.0804,-.1335,0;7.6594,.2724,0;7.2534,.8514,0;5.1106,.2126,0;5.2836,1.1975,0;2.6037,-.9989,0;
Duplicates	CHEMBL103494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103494.sdf