CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188185_t1 (2530140)

Formula C₂₀H₁₇NO₄S

MW 367.42

InChIKey REMOBOFUZMSWHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.5853

PSA 104.42

MR 103.988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.19409

PM7_Total_Energy_ev -4228.74634

PM7_Electronic_Energy_ev -31809.3973

PM7_Dipole_Debye 5.48607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.62

PM7_COSMO_Area_square_ang 379.39

PM7_COSMO_Volue_cubic_ang 422.08

PM7_Electron_Affinity_ev 1.62

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.8475645214960736

OPENEYE_Name ethyl (2~{Z},5~{Z})-4-hydroxy-5-[(2-hydroxyphenyl)methylene]-2-phenylimino-thiophene-3-carboxylate

SMILES c1ccc(cc1)N=C2C(=C(C(=Cc3ccccc3O)S2)O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(O)/C(=C/c2ccccc2O)/S/C/1=Nc1ccccc1

InChI 1/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)22)26-19(17)21-14-9-4-3-5-10-14/h3-12,22-23H,2H2,1H3

InChI_3D 1S/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)22)26-19(17)21-14-9-4-3-5-10-14/h3-12,22-23H,2H2,1H3/b16-12-,21-19-

AuxInfo 1/0/N:19,20,1,3,4,2,5,6,7,8,9,17,10,11,12,16,13,15,14,18,21,24,22,23,25,26/E:(4,5)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;s15;s10w16;s13;;s19;s11w14;s15;d18;s12;s18s20;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s22;s24;/rC:-1.8848,4.2048,0;1.9353,3.8867,0;-.9327,3.8989,0;-2.6296,3.5375,0;2.885,4.1999,0;1.726,2.9088,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.633,3.5285,0;2.4741,2.2373,0;-1.466,2.2385,0;3.4314,2.5438,0;;-.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;4.1755,1.8758,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;1.5632,4.2207,0;-.5617,4.2342,0;-3.105,3.6925,0;2.9875,4.6893,0;1.2505,2.7542,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.1078,3.6851,0;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;4.6508,2.031,0;

Duplicates CHEMBL5188185_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188185_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188185_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188185_t1.sdf

Formula	C₂₀H₁₇NO₄S
MW	367.42
InChIKey	REMOBOFUZMSWHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.5853
PSA	104.42
MR	103.988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.19409
PM7_Total_Energy_ev	-4228.74634
PM7_Electronic_Energy_ev	-31809.3973
PM7_Dipole_Debye	5.48607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.62
PM7_COSMO_Area_square_ang	379.39
PM7_COSMO_Volue_cubic_ang	422.08
PM7_Electron_Affinity_ev	1.62
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.8475645214960736
OPENEYE_Name	ethyl (2~{Z},5~{Z})-4-hydroxy-5-[(2-hydroxyphenyl)methylene]-2-phenylimino-thiophene-3-carboxylate
SMILES	c1ccc(cc1)N=C2C(=C(C(=Cc3ccccc3O)S2)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(O)/C(=C/c2ccccc2O)/S/C/1=Nc1ccccc1
InChI	1/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)22)26-19(17)21-14-9-4-3-5-10-14/h3-12,22-23H,2H2,1H3
InChI_3D	1S/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)22)26-19(17)21-14-9-4-3-5-10-14/h3-12,22-23H,2H2,1H3/b16-12-,21-19-
AuxInfo	1/0/N:19,20,1,3,4,2,5,6,7,8,9,17,10,11,12,16,13,15,14,18,21,24,22,23,25,26/E:(4,5)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;s15;s10w16;s13;;s19;s11w14;s15;d18;s12;s18s20;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s22;s24;/rC:-1.8848,4.2048,0;1.9353,3.8867,0;-.9327,3.8989,0;-2.6296,3.5375,0;2.885,4.1999,0;1.726,2.9088,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.633,3.5285,0;2.4741,2.2373,0;-1.466,2.2385,0;3.4314,2.5438,0;;-.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;4.1755,1.8758,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;1.5632,4.2207,0;-.5617,4.2342,0;-3.105,3.6925,0;2.9875,4.6893,0;1.2505,2.7542,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.1078,3.6851,0;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;4.6508,2.031,0;
Duplicates	CHEMBL5188185_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188185_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188185_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188185_t1.sdf