CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194236 (2536832)

Formula C₂₁H₂₁NO₄S

MW 383.46

InChIKey ZCSRWEVCEYSVOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.8117

PSA 85.85

MR 109.302

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.63881

PM7_Total_Energy_ev -4404.92045

PM7_Electronic_Energy_ev -33186.81363

PM7_Dipole_Debye 5.61831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 405.99

PM7_COSMO_Volue_cubic_ang 451.19

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.7985172062113435

OPENEYE_Name (~{E})-1-(3,4-dimethoxy-5-methylsulfanyl-phenyl)-3-(6-methoxy-1~{H}-indol-3-yl)prop-2-en-1-one

SMILES c1cc(cc2c1c(c[nH]2)C=CC(=O)c3cc(c(c(c3)SC)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)[nH]cc2/C=C/C(=O)c1cc(OC)c(c(c1)SC)OC

InChI 1/C21H21NO4S/c1-24-15-6-7-16-13(12-22-17(16)11-15)5-8-18(23)14-9-19(25-2)21(26-3)20(10-14)27-4/h5-12,22H,1-4H3

InChI_3D 1S/C21H21NO4S/c1-24-15-6-7-16-13(12-22-17(16)11-15)5-8-18(23)14-9-19(25-2)21(26-3)20(10-14)27-4/h5-12,22H,1-4H3/b8-5+

AuxInfo 1/0/N:18,19,20,21,15,2,1,16,3,4,5,6,9,8,11,7,10,17,12,14,13,22,23,24,25,26,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;d6s7;s5d7;s2d5;s3;d12;d4s13;s9;w15;s8s16;;;;;s6s10;d17;s11s18;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.868,-.4978,0;;.9949,-3.4943,0;2.2826,-4.6573,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.3225,-4.2345,0;.6317,-5.191,0;1.6133,-5.4073,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6426,-2.9578,0;-1.732,1.0007,0;-.9612,-3.0718,0;-1.0179,-5.7189,0;2.8987,-6.5682,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;-.655,-4.0237,0;-.0407,-5.9312,0;1.9209,-6.3588,0;.8677,-.9978,0;-.4327,-.2506,0;.8411,-3.0186,0;2.7718,-4.7606,0;.868,2.0138,0;3.7858,.5023,0;3.4918,-1.3676,0;1.8445,-1.9027,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-.4852,-2.9187,0;-1.4372,-3.2249,0;-1.1143,-2.5958,0;-.9118,-5.2303,0;-1.1241,-6.2075,0;-1.5065,-5.6128,0;3.0034,-6.0792,0;2.7941,-7.0571,0;3.3877,-6.6728,0;2.8483,1.7924,0;

Duplicates CHEMBL5194236

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194236.sdf

Formula	C₂₁H₂₁NO₄S
MW	383.46
InChIKey	ZCSRWEVCEYSVOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.8117
PSA	85.85
MR	109.302
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.63881
PM7_Total_Energy_ev	-4404.92045
PM7_Electronic_Energy_ev	-33186.81363
PM7_Dipole_Debye	5.61831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	405.99
PM7_COSMO_Volue_cubic_ang	451.19
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.7985172062113435
OPENEYE_Name	(~{E})-1-(3,4-dimethoxy-5-methylsulfanyl-phenyl)-3-(6-methoxy-1~{H}-indol-3-yl)prop-2-en-1-one
SMILES	c1cc(cc2c1c(c[nH]2)C=CC(=O)c3cc(c(c(c3)SC)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]cc2/C=C/C(=O)c1cc(OC)c(c(c1)SC)OC
InChI	1/C21H21NO4S/c1-24-15-6-7-16-13(12-22-17(16)11-15)5-8-18(23)14-9-19(25-2)21(26-3)20(10-14)27-4/h5-12,22H,1-4H3
InChI_3D	1S/C21H21NO4S/c1-24-15-6-7-16-13(12-22-17(16)11-15)5-8-18(23)14-9-19(25-2)21(26-3)20(10-14)27-4/h5-12,22H,1-4H3/b8-5+
AuxInfo	1/0/N:18,19,20,21,15,2,1,16,3,4,5,6,9,8,11,7,10,17,12,14,13,22,23,24,25,26,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;d6s7;s5d7;s2d5;s3;d12;d4s13;s9;w15;s8s16;;;;;s6s10;d17;s11s18;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:.868,-.4978,0;;.9949,-3.4943,0;2.2826,-4.6573,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.3225,-4.2345,0;.6317,-5.191,0;1.6133,-5.4073,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6426,-2.9578,0;-1.732,1.0007,0;-.9612,-3.0718,0;-1.0179,-5.7189,0;2.8987,-6.5682,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8675,1.5032,0;-.655,-4.0237,0;-.0407,-5.9312,0;1.9209,-6.3588,0;.8677,-.9978,0;-.4327,-.2506,0;.8411,-3.0186,0;2.7718,-4.7606,0;.868,2.0138,0;3.7858,.5023,0;3.4918,-1.3676,0;1.8445,-1.9027,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-.4852,-2.9187,0;-1.4372,-3.2249,0;-1.1143,-2.5958,0;-.9118,-5.2303,0;-1.1241,-6.2075,0;-1.5065,-5.6128,0;3.0034,-6.0792,0;2.7941,-7.0571,0;3.3877,-6.6728,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194236.sdf