CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199290_p7_t0 (2542251)

Formula C₁₉H₂₃N₂O₃S

MW 359.46

InChIKey JMIAXYBUXIJVOC-RYJJCMPHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.3939

PSA 85.14

MR 105.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.60218

PM7_Total_Energy_ev -4072.45295

PM7_Electronic_Energy_ev -32104.60445

PM7_Dipole_Debye 22.3321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.036

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 380.99

PM7_COSMO_Volue_cubic_ang 427.46

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 11.036

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -7.499

PM7_Electronigativity_ev 7.499

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 7.949533644331354

OPENEYE_Name ethyl 2-anilino-5-(1-methylpiperidin-1-ium-4-ylidene)-4-oxo-thiophene-3-carboxylate

SMILES c1ccc(cc1)NC2=C(C(=O)C(=C3CC[NH+](CC3)C)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=C2/CC[N@H+](CC2)C)/C1=O

InChI 1/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3/p+1/fC19H23N2O3S/h21H/q+1

InChI_3D 1S/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,13,14,15,16,9,6,7,11,8,10,12,21,20,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s7;s9;s9;s13;s14;;;s17;s15s16s18;s6s10;d11;d12;s12s19;s8s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:4.0792,-3.0421,0;3.4952,-2.2303,0;3.6734,-3.9561,0;2.4953,-2.3335,0;2.6735,-4.0593,0;2.0794,-3.2486,0;-.5015,-2.5424,0;0,-1,0;;.4984,-2.5412,0;-.8097,-1.5895,0;-1.0894,-3.3514,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2596,-4.8647,0;-1.1275,3.3488,0;-2.6718,-4.0558,0;0,2.0104,0;1.0847,-3.3513,0;-1.7607,-1.2803,0;-.6827,-4.265,0;-2.0839,-3.2468,0;.8121,-1.5913,0;4.5765,-2.9907,0;3.7001,-1.7741,0;3.9672,-4.3607,0;2.2034,-1.9276,0;2.4707,-4.5163,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6641,-4.5708,0;-2.8551,-5.1586,0;-3.5536,-5.2692,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.2673,-4.3497,0;-3.0763,-3.7618,0;.8805,-3.8077,0;.3221,2.3928,0;

Duplicates CHEMBL5199290_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p7_t0.sdf

Formula	C₁₉H₂₃N₂O₃S
MW	359.46
InChIKey	JMIAXYBUXIJVOC-RYJJCMPHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.3939
PSA	85.14
MR	105.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.60218
PM7_Total_Energy_ev	-4072.45295
PM7_Electronic_Energy_ev	-32104.60445
PM7_Dipole_Debye	22.3321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.036
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	380.99
PM7_COSMO_Volue_cubic_ang	427.46
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	11.036
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-7.499
PM7_Electronigativity_ev	7.499
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	7.949533644331354
OPENEYE_Name	ethyl 2-anilino-5-(1-methylpiperidin-1-ium-4-ylidene)-4-oxo-thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=C3CC[NH+](CC3)C)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=C2/CC[N@H+](CC2)C)/C1=O
InChI	1/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3/p+1/fC19H23N2O3S/h21H/q+1
InChI_3D	1S/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,13,14,15,16,9,6,7,11,8,10,12,21,20,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s7;s9;s9;s13;s14;;;s17;s15s16s18;s6s10;d11;d12;s12s19;s8s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:4.0792,-3.0421,0;3.4952,-2.2303,0;3.6734,-3.9561,0;2.4953,-2.3335,0;2.6735,-4.0593,0;2.0794,-3.2486,0;-.5015,-2.5424,0;0,-1,0;;.4984,-2.5412,0;-.8097,-1.5895,0;-1.0894,-3.3514,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2596,-4.8647,0;-1.1275,3.3488,0;-2.6718,-4.0558,0;0,2.0104,0;1.0847,-3.3513,0;-1.7607,-1.2803,0;-.6827,-4.265,0;-2.0839,-3.2468,0;.8121,-1.5913,0;4.5765,-2.9907,0;3.7001,-1.7741,0;3.9672,-4.3607,0;2.2034,-1.9276,0;2.4707,-4.5163,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6641,-4.5708,0;-2.8551,-5.1586,0;-3.5536,-5.2692,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.2673,-4.3497,0;-3.0763,-3.7618,0;.8805,-3.8077,0;.3221,2.3928,0;
Duplicates	CHEMBL5199290_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p7_t0.sdf