CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185851_t1 (2527658)

Formula C₂₁H₁₉NO₅S

MW 397.44

InChIKey ALKUMZSSQQMVKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.5939

PSA 113.65

MR 110.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.87481

PM7_Total_Energy_ev -4673.53411

PM7_Electronic_Energy_ev -35818.63132

PM7_Dipole_Debye 7.92292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 410.13

PM7_COSMO_Volue_cubic_ang 453.32

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 3.648626118795769

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

SMILES c1ccc(cc1)N=C2C(=C(C(=Cc3ccc(c(c3)O)OC)S2)O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(O)/C(=C/c2ccc(c(c2)O)OC)/S/C/1=Nc1ccccc1

InChI 1/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3

InChI_3D 1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3/b17-12-,22-20-

AuxInfo 1/0/N:19,20,21,1,2,3,5,6,4,7,8,17,9,10,12,11,16,13,15,14,18,22,25,23,24,26,27,28/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;d13;s15;s9w16;s13;;;s19;s10w14;s15;d18;s12;s11s20;s18s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s25;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4251,2.5464,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.6387,3.5234,0;1.729,2.9121,0;2.4741,2.2373,0;-1.466,2.2385,0;2.8936,4.1981,0;1.935,3.8959,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;4.06,5.4785,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1937,4.5671,0;3.1072,5.175,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7958,2.2108,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.1149,3.6758,0;1.2535,2.7575,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;4.2118,5.0021,0;3.9083,5.955,0;4.5364,5.6303,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;1.2991,5.0559,0;

Duplicates CHEMBL5185851_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t1.sdf

Formula	C₂₁H₁₉NO₅S
MW	397.44
InChIKey	ALKUMZSSQQMVKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.5939
PSA	113.65
MR	110.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.87481
PM7_Total_Energy_ev	-4673.53411
PM7_Electronic_Energy_ev	-35818.63132
PM7_Dipole_Debye	7.92292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	410.13
PM7_COSMO_Volue_cubic_ang	453.32
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	3.648626118795769
OPENEYE_Name	ethyl (2~{Z},5~{Z})-4-hydroxy-5-[(3-hydroxy-4-methoxy-phenyl)methylene]-2-phenylimino-thiophene-3-carboxylate
SMILES	c1ccc(cc1)N=C2C(=C(C(=Cc3ccc(c(c3)O)OC)S2)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(O)/C(=C/c2ccc(c(c2)O)OC)/S/C/1=Nc1ccccc1
InChI	1/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3
InChI_3D	1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3/b17-12-,22-20-
AuxInfo	1/0/N:19,20,21,1,2,3,5,6,4,7,8,17,9,10,12,11,16,13,15,14,18,22,25,23,24,26,27,28/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;d13;s15;s9w16;s13;;;s19;s10w14;s15;d18;s12;s11s20;s18s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s25;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4251,2.5464,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.6387,3.5234,0;1.729,2.9121,0;2.4741,2.2373,0;-1.466,2.2385,0;2.8936,4.1981,0;1.935,3.8959,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;4.06,5.4785,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1937,4.5671,0;3.1072,5.175,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7958,2.2108,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.1149,3.6758,0;1.2535,2.7575,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;4.2118,5.0021,0;3.9083,5.955,0;4.5364,5.6303,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;1.2991,5.0559,0;
Duplicates	CHEMBL5185851_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t1.sdf