CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199290_p0_t1 (2542250)

Formula C₁₉H₂₃N₂O₃S

MW 359.46

InChIKey DIHAWURUILHNDO-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 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.9704

PSA 88.63

MR 106.38

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.82505

PM7_Total_Energy_ev -4072.07518

PM7_Electronic_Energy_ev -32300.38762

PM7_Dipole_Debye 23.14432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -4.194

PM7_COSMO_Area_square_ang 377.21

PM7_COSMO_Volue_cubic_ang 426.63

PM7_Electron_Affinity_ev 4.194

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -7.689

PM7_Electronigativity_ev 7.689

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 8.4579

OPENEYE_Name ethyl (2~{Z})-4-hydroxy-5-(1-methylpiperidin-1-ium-4-ylidene)-2-phenylimino-thiophene-3-carboxylate

SMILES c1ccc(cc1)N=C2C(=C(C(=C3CC[NH+](CC3)C)S2)O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(O)/C(=C/2CC[N@@H+](CC2)C)/S/C/1=Nc1ccccc1

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/h4-8,22H,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/h4-8,22H,3,9-12H2,1-2H3/p+1/b20-18-

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,13,14,15,16,10,6,7,8,9,11,12,20,21,23,22,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;d9;s7;s7;s10;s10;s13;s14;;;s17;s6w11;s15s16s18;d12;s8;s12s19;s9s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s23;/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;-.8097,-1.5895,0;0,-1,0;;.4984,-2.5412,0;-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;1.0847,-3.3513,0;0,2.0104,0;-.6827,-4.265,0;-1.7607,-1.2803,0;-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;-3.0763,-3.7618,0;-2.2673,-4.3497,0;.3221,2.3928,0;-1.8645,-.7912,0;

Duplicates CHEMBL5199290_p0_t1;CHEMBL5199290_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t1.sdf

Formula	C₁₉H₂₃N₂O₃S
MW	359.46
InChIKey	DIHAWURUILHNDO-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	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.9704
PSA	88.63
MR	106.38
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.82505
PM7_Total_Energy_ev	-4072.07518
PM7_Electronic_Energy_ev	-32300.38762
PM7_Dipole_Debye	23.14432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-4.194
PM7_COSMO_Area_square_ang	377.21
PM7_COSMO_Volue_cubic_ang	426.63
PM7_Electron_Affinity_ev	4.194
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-7.689
PM7_Electronigativity_ev	7.689
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	8.4579
OPENEYE_Name	ethyl (2~{Z})-4-hydroxy-5-(1-methylpiperidin-1-ium-4-ylidene)-2-phenylimino-thiophene-3-carboxylate
SMILES	c1ccc(cc1)N=C2C(=C(C(=C3CC[NH+](CC3)C)S2)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(O)/C(=C/2CC[N@@H+](CC2)C)/S/C/1=Nc1ccccc1
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/h4-8,22H,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/h4-8,22H,3,9-12H2,1-2H3/p+1/b20-18-
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,13,14,15,16,10,6,7,8,9,11,12,20,21,23,22,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;d9;s7;s7;s10;s10;s13;s14;;;s17;s6w11;s15s16s18;d12;s8;s12s19;s9s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s23;/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;-.8097,-1.5895,0;0,-1,0;;.4984,-2.5412,0;-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;1.0847,-3.3513,0;0,2.0104,0;-.6827,-4.265,0;-1.7607,-1.2803,0;-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;-3.0763,-3.7618,0;-2.2673,-4.3497,0;.3221,2.3928,0;-1.8645,-.7912,0;
Duplicates	CHEMBL5199290_p0_t1;CHEMBL5199290_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t1.sdf