CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190285_t1 (2532478)

Formula C₂₂H₂₁NO₆S

MW 427.47

InChIKey HLBYJNVUQHHEQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.6025

PSA 122.88

MR 116.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.56218

PM7_Total_Energy_ev -5118.19926

PM7_Electronic_Energy_ev -41021.03766

PM7_Dipole_Debye 3.89004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 436.52

PM7_COSMO_Volue_cubic_ang 484.92

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 3.683676460385736

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

SMILES c1ccc(cc1)N=C2C(=C(C(=Cc3cc(c(c(c3)OC)O)OC)S2)O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(c(c2)OC)O)/S/C/1=Nc1ccccc1

InChI 1/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3

InChI_3D 1S/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3/b17-12-,23-21-

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,7,17,8,9,10,11,16,13,12,15,14,18,23,26,24,25,27,28,29,30/E:(2,3)(6,7)(8,9)(10,11)(15,16)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;;s13;d13;s15;s8w16;s13;;;;s19;s9w14;s15;d18;s12;s10s20;s11s21;s18s22;s14s16;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s26;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.3515,-.8906,0;4.5143,.3971,0;3.5636,.0867,0;-1.466,2.2385,0;4.0976,-1.5642,0;5.2603,-.2765,0;5.0558,-1.2606,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;2.933,-2.8464,0;6.9551,-.634,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;5.798,-1.9308,0;3.8854,-2.5415,0;6.2109,.034,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;2.8756,-1.0437,0;4.6182,.8862,0;2.3694,1.7484,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.7806,-2.3702,0;3.0855,-3.3226,0;2.4568,-2.9988,0;6.6211,-1.0061,0;7.2891,-.2619,0;7.3272,-.968,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;5.6933,-2.4197,0;

Duplicates CHEMBL5190285_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190285_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190285_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190285_t1.sdf

Formula	C₂₂H₂₁NO₆S
MW	427.47
InChIKey	HLBYJNVUQHHEQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.6025
PSA	122.88
MR	116.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.56218
PM7_Total_Energy_ev	-5118.19926
PM7_Electronic_Energy_ev	-41021.03766
PM7_Dipole_Debye	3.89004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	436.52
PM7_COSMO_Volue_cubic_ang	484.92
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	3.683676460385736
OPENEYE_Name	ethyl (2~{Z},5~{Z})-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2-phenylimino-thiophene-3-carboxylate
SMILES	c1ccc(cc1)N=C2C(=C(C(=Cc3cc(c(c(c3)OC)O)OC)S2)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(c(c2)OC)O)/S/C/1=Nc1ccccc1
InChI	1/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3
InChI_3D	1S/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3/b17-12-,23-21-
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,7,17,8,9,10,11,16,13,12,15,14,18,23,26,24,25,27,28,29,30/E:(2,3)(6,7)(8,9)(10,11)(15,16)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;;s13;d13;s15;s8w16;s13;;;;s19;s9w14;s15;d18;s12;s10s20;s11s21;s18s22;s14s16;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;s26;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.3515,-.8906,0;4.5143,.3971,0;3.5636,.0867,0;-1.466,2.2385,0;4.0976,-1.5642,0;5.2603,-.2765,0;5.0558,-1.2606,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;2.933,-2.8464,0;6.9551,-.634,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;5.798,-1.9308,0;3.8854,-2.5415,0;6.2109,.034,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;2.8756,-1.0437,0;4.6182,.8862,0;2.3694,1.7484,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.7806,-2.3702,0;3.0855,-3.3226,0;2.4568,-2.9988,0;6.6211,-1.0061,0;7.2891,-.2619,0;7.3272,-.968,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;5.6933,-2.4197,0;
Duplicates	CHEMBL5190285_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190285_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190285_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190285_t1.sdf