CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188508_p0 (102814)

Formula C₁₁H₁₆N₂O₂S

MW 240.32

InChIKey POMQVGJVGAYXOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7282

PSA 69.81

MR 71.7642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.82073

PM7_Total_Energy_ev -2706.42516

PM7_Electronic_Energy_ev -16720.29409

PM7_Dipole_Debye 4.45447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 268.31

PM7_COSMO_Volue_cubic_ang 281.67

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.445153192451855

OPENEYE_Name ethyl 5-piperazin-1-ylthiophene-2-carboxylate

SMILES c1cc(sc1C(=O)OCC)N2CCNCC2

Canonical_SMILES CCOC(=O)c1ccc(s1)N1CCNCC1

InChI 1/C11H16N2O2S/c1-2-15-11(14)9-3-4-10(16-9)13-7-5-12-6-8-13/h3-4,12H,2,5-8H2,1H3

InChI_3D 1S/C11H16N2O2S/c1-2-15-11(14)9-3-4-10(16-9)13-7-5-12-6-8-13/h3-4,12H,2,5-8H2,1H3

AuxInfo 1/0/N:10,11,1,2,6,7,8,9,3,4,5,12,13,14,15,16/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;s6;s7;;s10;s6s7;s4s8s9;d5;s5s11;s3s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;/rC:.3659,4.055,0;.0577,3.1021,0;1.3658,4.0538,0;.8674,2.5126,0;1.9521,4.8639,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.7163,7.3969,0;2.13,6.5868,0;.8674,-.4976,0;.8674,1.5126,0;2.9468,4.7612,0;1.5437,5.7767,0;1.6795,3.1039,0;.0719,4.4595,0;-.4178,2.9475,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.3113,7.69,0;3.1214,7.1037,0;3.0095,7.8019,0;2.5351,6.2936,0;1.725,6.8799,0;.8674,-.9976,0;

Duplicates ChEBI188508_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p0.sdf

Formula	C₁₁H₁₆N₂O₂S
MW	240.32
InChIKey	POMQVGJVGAYXOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7282
PSA	69.81
MR	71.7642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.82073
PM7_Total_Energy_ev	-2706.42516
PM7_Electronic_Energy_ev	-16720.29409
PM7_Dipole_Debye	4.45447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	268.31
PM7_COSMO_Volue_cubic_ang	281.67
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.445153192451855
OPENEYE_Name	ethyl 5-piperazin-1-ylthiophene-2-carboxylate
SMILES	c1cc(sc1C(=O)OCC)N2CCNCC2
Canonical_SMILES	CCOC(=O)c1ccc(s1)N1CCNCC1
InChI	1/C11H16N2O2S/c1-2-15-11(14)9-3-4-10(16-9)13-7-5-12-6-8-13/h3-4,12H,2,5-8H2,1H3
InChI_3D	1S/C11H16N2O2S/c1-2-15-11(14)9-3-4-10(16-9)13-7-5-12-6-8-13/h3-4,12H,2,5-8H2,1H3
AuxInfo	1/0/N:10,11,1,2,6,7,8,9,3,4,5,12,13,14,15,16/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;s6;s7;;s10;s6s7;s4s8s9;d5;s5s11;s3s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;/rC:.3659,4.055,0;.0577,3.1021,0;1.3658,4.0538,0;.8674,2.5126,0;1.9521,4.8639,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.7163,7.3969,0;2.13,6.5868,0;.8674,-.4976,0;.8674,1.5126,0;2.9468,4.7612,0;1.5437,5.7767,0;1.6795,3.1039,0;.0719,4.4595,0;-.4178,2.9475,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.3113,7.69,0;3.1214,7.1037,0;3.0095,7.8019,0;2.5351,6.2936,0;1.725,6.8799,0;.8674,-.9976,0;
Duplicates	ChEBI188508_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p0.sdf