CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193648_t1 (2536162)

Formula C₂₀H₁₇NO₃S

MW 351.42

InChIKey SPEMCGWRKVTPPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.8797

PSA 84.19

MR 101.965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.15991

PM7_Total_Energy_ev -3933.36801

PM7_Electronic_Energy_ev -29284.07848

PM7_Dipole_Debye 6.30573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 373.05

PM7_COSMO_Volue_cubic_ang 412.37

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.648708466880342

OPENEYE_Name ethyl (2~{Z},5~{Z})-5-benzylidene-4-hydroxy-2-phenylimino-thiophene-3-carboxylate

SMILES c1ccc(cc1)C=C2C(=C(C(=Nc3ccccc3)S2)C(=O)OCC)O

Canonical_SMILES CCOC(=O)C1=C(O)/C(=C/c2ccccc2)/S/C/1=Nc1ccccc1

InChI 1/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3

InChI_3D 1S/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3/b16-13-,21-19-

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,17,11,12,16,13,15,14,18,21,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;s15;s11w16;s13;;s19;s12w14;s15;d18;s18s20;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s20;s20;s22;/rC:2.8948,4.2032,0;-1.8848,4.2048,0;1.9424,3.8983,0;3.639,3.5352,0;-.9327,3.8989,0;-2.6296,3.5375,0;1.732,2.9153,0;3.4286,2.5522,0;-.7233,2.9158,0;-2.4202,2.5543,0;2.4741,2.2373,0;-1.466,2.2385,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5008,1.5426,0;2.9995,4.6921,0;-1.989,4.6938,0;1.5718,4.2339,0;4.1145,3.6897,0;-.5617,4.2342,0;-3.105,3.6925,0;1.2558,2.7629,0;3.8007,2.2183,0;-.2472,2.7629,0;-2.7926,2.2207,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;

Duplicates CHEMBL5193648_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193648_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193648_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193648_t1.sdf

Formula	C₂₀H₁₇NO₃S
MW	351.42
InChIKey	SPEMCGWRKVTPPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.8797
PSA	84.19
MR	101.965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.15991
PM7_Total_Energy_ev	-3933.36801
PM7_Electronic_Energy_ev	-29284.07848
PM7_Dipole_Debye	6.30573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	373.05
PM7_COSMO_Volue_cubic_ang	412.37
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.648708466880342
OPENEYE_Name	ethyl (2~{Z},5~{Z})-5-benzylidene-4-hydroxy-2-phenylimino-thiophene-3-carboxylate
SMILES	c1ccc(cc1)C=C2C(=C(C(=Nc3ccccc3)S2)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)C1=C(O)/C(=C/c2ccccc2)/S/C/1=Nc1ccccc1
InChI	1/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3
InChI_3D	1S/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3/b16-13-,21-19-
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,17,11,12,16,13,15,14,18,21,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;s15;s11w16;s13;;s19;s12w14;s15;d18;s18s20;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s19;s19;s19;s20;s20;s22;/rC:2.8948,4.2032,0;-1.8848,4.2048,0;1.9424,3.8983,0;3.639,3.5352,0;-.9327,3.8989,0;-2.6296,3.5375,0;1.732,2.9153,0;3.4286,2.5522,0;-.7233,2.9158,0;-2.4202,2.5543,0;2.4741,2.2373,0;-1.466,2.2385,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5008,1.5426,0;2.9995,4.6921,0;-1.989,4.6938,0;1.5718,4.2339,0;4.1145,3.6897,0;-.5617,4.2342,0;-3.105,3.6925,0;1.2558,2.7629,0;3.8007,2.2183,0;-.2472,2.7629,0;-2.7926,2.2207,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5193648_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193648_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193648_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193648_t1.sdf