CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188657_s0 (102967)

Formula C₁₅H₁₈N₂O₄S

MW 322.38

InChIKey ZKCSROYILYXIQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.4209

PSA 86.23

MR 85.563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.72382

PM7_Total_Energy_ev -3813.69535

PM7_Electronic_Energy_ev -26461.1625

PM7_Dipole_Debye 5.94194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 345.35

PM7_COSMO_Volue_cubic_ang 372.53

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.5202912710970464

OPENEYE_Name [(2~{S})-2-[(~{E})-8-quinolylmethyleneamino]oxybutyl] methanesulfonate

SMILES c1cc2cccnc2c(c1)C=NOC(CC)COS(=O)(=O)C

Canonical_SMILES CC[C@@H](COS(=O)(=O)C)O/N=C/c1cccc2c1nccc2

InChI 1/C15H18N2O4S/c1-3-14(11-20-22(2,18)19)21-17-10-13-7-4-6-12-8-5-9-16-15(12)13/h4-10,14H,3,11H2,1-2H3

InChI_3D 1S/C15H18N2O4S/c1-3-14(11-20-22(2,18)19)21-17-10-13-7-4-6-12-8-5-9-16-15(12)13/h4-10,14H,3,11H2,1-2H3/b17-10+/t14-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,5,4,6,10,14,7,8,15,9,16,17,18,19,20,21,22/E:(18,19)/CRV:22.6/rA:40cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;s8;;;s11;;s13s14;d6s9;w10;;;s14;s15s17;s12d18d19s20;s1;s2;s3;s4;s5;s6;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;.8707,2.5185,0;-2.7274,1.2864,0;.2726,6.4826,0;-2.2274,2.1525,0;-1.2274,3.8845,0;-1.7274,3.0185,0;2.6125,1.5125,0;.0047,3.0185,0;-1.0934,6.1166,0;.6386,5.1166,0;-.7274,4.7506,0;-.8614,2.5185,0;-.2274,5.6166,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;1.3037,2.7685,0;-3.1604,1.5364,0;-2.2944,1.0364,0;-2.9774,.8534,0;.7056,6.2326,0;-.1604,6.7326,0;.5226,6.9156,0;-1.7944,1.9025,0;-2.6604,2.4025,0;-.7944,3.6345,0;-1.6604,4.1345,0;-2.1604,3.2685,0;

Duplicates ChEBI188657_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188657_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188657_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188657_s0.sdf

Formula	C₁₅H₁₈N₂O₄S
MW	322.38
InChIKey	ZKCSROYILYXIQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.4209
PSA	86.23
MR	85.563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.72382
PM7_Total_Energy_ev	-3813.69535
PM7_Electronic_Energy_ev	-26461.1625
PM7_Dipole_Debye	5.94194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	345.35
PM7_COSMO_Volue_cubic_ang	372.53
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.5202912710970464
OPENEYE_Name	[(2~{S})-2-[(~{E})-8-quinolylmethyleneamino]oxybutyl] methanesulfonate
SMILES	c1cc2cccnc2c(c1)C=NOC(CC)COS(=O)(=O)C
Canonical_SMILES	CC[C@@H](COS(=O)(=O)C)O/N=C/c1cccc2c1nccc2
InChI	1/C15H18N2O4S/c1-3-14(11-20-22(2,18)19)21-17-10-13-7-4-6-12-8-5-9-16-15(12)13/h4-10,14H,3,11H2,1-2H3
InChI_3D	1S/C15H18N2O4S/c1-3-14(11-20-22(2,18)19)21-17-10-13-7-4-6-12-8-5-9-16-15(12)13/h4-10,14H,3,11H2,1-2H3/b17-10+/t14-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,5,4,6,10,14,7,8,15,9,16,17,18,19,20,21,22/E:(18,19)/CRV:22.6/rA:40cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d5;d7s8;s8;;;s11;;s13s14;d6s9;w10;;;s14;s15s17;s12d18d19s20;s1;s2;s3;s4;s5;s6;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;.8707,2.5185,0;-2.7274,1.2864,0;.2726,6.4826,0;-2.2274,2.1525,0;-1.2274,3.8845,0;-1.7274,3.0185,0;2.6125,1.5125,0;.0047,3.0185,0;-1.0934,6.1166,0;.6386,5.1166,0;-.7274,4.7506,0;-.8614,2.5185,0;-.2274,5.6166,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;1.3037,2.7685,0;-3.1604,1.5364,0;-2.2944,1.0364,0;-2.9774,.8534,0;.7056,6.2326,0;-.1604,6.7326,0;.5226,6.9156,0;-1.7944,1.9025,0;-2.6604,2.4025,0;-.7944,3.6345,0;-1.6604,4.1345,0;-2.1604,3.2685,0;
Duplicates	ChEBI188657_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188657_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188657_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188657_s0.sdf