CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183331_p0_t0 (98145)

Formula C₁₂H₁₄N₂O₂S

MW 250.31

InChIKey OHHBPERPNJLQLV-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 1.3827

PSA 80.7

MR 73.2605

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.33391

PM7_Total_Energy_ev -2801.81543

PM7_Electronic_Energy_ev -17794.80393

PM7_Dipole_Debye 3.00293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 268.47

PM7_COSMO_Volue_cubic_ang 291.84

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.4594911567580984

OPENEYE_Name (4~{Z})-~{N}-benzoylmorpholine-4-carboximidothioic acid

SMILES c1ccc(cc1)C(=O)N=C(N2CCOCC2)S

Canonical_SMILES S/C(=NC(=O)c1ccccc1)/N1CCOCC1

InChI 1/C12H14N2O2S/c15-11(10-4-2-1-3-5-10)13-12(17)14-6-8-16-9-7-14/h1-5H,6-9H2,(H,13,15,17)/f/h17H

InChI_3D 1S/C12H14N2O2S/c15-11(10-4-2-1-3-5-10)13-12(17)14-6-8-16-9-7-14/h1-5H,6-9H2,(H,13,15,17)

AuxInfo 1/1/N:1,2,3,4,5,9,10,11,12,6,7,8,13,14,15,16,17/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s9;s10;s7w8;s8s9s10;d7;s11s12;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:-2.6056,-4.5027,0;-2.6085,-3.5027,0;-1.741,-5.0052,0;-1.738,-3.0001,0;-.8705,-4.5026,0;-.8645,-3.4975,0;.0015,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0015,-1.9975,0;.8675,-.4975,0;.8675,-3.4975,0;.8675,1.5129,0;1.7335,-1.9975,0;-3.0386,-4.7527,0;-3.0419,-3.2533,0;-1.7417,-5.5052,0;-1.7395,-2.5001,0;-.4382,-4.7539,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.1665,-1.7475,0;

Duplicates ChEBI183331_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183331_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183331_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183331_p0_t0.sdf

Formula	C₁₂H₁₄N₂O₂S
MW	250.31
InChIKey	OHHBPERPNJLQLV-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	1.3827
PSA	80.7
MR	73.2605
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.33391
PM7_Total_Energy_ev	-2801.81543
PM7_Electronic_Energy_ev	-17794.80393
PM7_Dipole_Debye	3.00293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	268.47
PM7_COSMO_Volue_cubic_ang	291.84
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.4594911567580984
OPENEYE_Name	(4~{Z})-~{N}-benzoylmorpholine-4-carboximidothioic acid
SMILES	c1ccc(cc1)C(=O)N=C(N2CCOCC2)S
Canonical_SMILES	S/C(=NC(=O)c1ccccc1)/N1CCOCC1
InChI	1/C12H14N2O2S/c15-11(10-4-2-1-3-5-10)13-12(17)14-6-8-16-9-7-14/h1-5H,6-9H2,(H,13,15,17)/f/h17H
InChI_3D	1S/C12H14N2O2S/c15-11(10-4-2-1-3-5-10)13-12(17)14-6-8-16-9-7-14/h1-5H,6-9H2,(H,13,15,17)
AuxInfo	1/1/N:1,2,3,4,5,9,10,11,12,6,7,8,13,14,15,16,17/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:31nCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s9;s10;s7w8;s8s9s10;d7;s11s12;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:-2.6056,-4.5027,0;-2.6085,-3.5027,0;-1.741,-5.0052,0;-1.738,-3.0001,0;-.8705,-4.5026,0;-.8645,-3.4975,0;.0015,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0015,-1.9975,0;.8675,-.4975,0;.8675,-3.4975,0;.8675,1.5129,0;1.7335,-1.9975,0;-3.0386,-4.7527,0;-3.0419,-3.2533,0;-1.7417,-5.5052,0;-1.7395,-2.5001,0;-.4382,-4.7539,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.1665,-1.7475,0;
Duplicates	ChEBI183331_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183331_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183331_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183331_p0_t0.sdf