CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188508_p7 (102815)

Formula C₁₁H₁₇N₂O₂S

MW 241.33

InChIKey POMQVGJVGAYXOY-VKNQKPKGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.9424

PSA 74.39

MR 72.7269

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.1503

PM7_Total_Energy_ev -2713.1566

PM7_Electronic_Energy_ev -17051.90092

PM7_Dipole_Debye 23.38854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.441

PM7_LUMO_Energy_ev -4.268

PM7_COSMO_Area_square_ang 270.69

PM7_COSMO_Volue_cubic_ang 285.3

PM7_Electron_Affinity_ev 4.268

PM7_Ionization_Energy_ev 11.441

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -7.8545

PM7_Electronigativity_ev 7.8545

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 8.600748675589015

OPENEYE_Name ethyl 5-piperazin-4-ium-1-ylthiophene-2-carboxylate

SMILES c1cc(sc1C(=O)OCC)N2CC[NH2+]CC2

Canonical_SMILES CCOC(=O)c1ccc(s1)N1CC[NH2+]CC1

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/p+1/fC11H17N2O2S/h12H/q+1

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/p+1

AuxInfo 1/1/N:10,11,1,2,6,7,8,9,3,4,5,12,13,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHH/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;s12;/rC:1.3689,-4.0451,0;1.6771,-3.0922,0;.369,-4.0439,0;.8674,-2.5027,0;-.2173,-4.854,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.9815,-7.387,0;-.3952,-6.5769,0;.8674,.5075,0;.8674,-1.5027,0;-1.212,-4.7513,0;.1911,-5.7668,0;.0553,-3.094,0;1.6629,-4.4496,0;2.1526,-2.9376,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-.5765,-7.6801,0;-1.3866,-7.0938,0;-1.2747,-7.792,0;-.8003,-6.2837,0;.0098,-6.87,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates ChEBI188508_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p7.sdf

Formula	C₁₁H₁₇N₂O₂S
MW	241.33
InChIKey	POMQVGJVGAYXOY-VKNQKPKGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.9424
PSA	74.39
MR	72.7269
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.1503
PM7_Total_Energy_ev	-2713.1566
PM7_Electronic_Energy_ev	-17051.90092
PM7_Dipole_Debye	23.38854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.441
PM7_LUMO_Energy_ev	-4.268
PM7_COSMO_Area_square_ang	270.69
PM7_COSMO_Volue_cubic_ang	285.3
PM7_Electron_Affinity_ev	4.268
PM7_Ionization_Energy_ev	11.441
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-7.8545
PM7_Electronigativity_ev	7.8545
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	8.600748675589015
OPENEYE_Name	ethyl 5-piperazin-4-ium-1-ylthiophene-2-carboxylate
SMILES	c1cc(sc1C(=O)OCC)N2CC[NH2+]CC2
Canonical_SMILES	CCOC(=O)c1ccc(s1)N1CC[NH2+]CC1
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/p+1/fC11H17N2O2S/h12H/q+1
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/p+1
AuxInfo	1/1/N:10,11,1,2,6,7,8,9,3,4,5,12,13,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHH/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;s12;/rC:1.3689,-4.0451,0;1.6771,-3.0922,0;.369,-4.0439,0;.8674,-2.5027,0;-.2173,-4.854,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.9815,-7.387,0;-.3952,-6.5769,0;.8674,.5075,0;.8674,-1.5027,0;-1.212,-4.7513,0;.1911,-5.7668,0;.0553,-3.094,0;1.6629,-4.4496,0;2.1526,-2.9376,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-.5765,-7.6801,0;-1.3866,-7.0938,0;-1.2747,-7.792,0;-.8003,-6.2837,0;.0098,-6.87,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	ChEBI188508_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188508_p7.sdf