CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197978 (2540881)

Formula C₂₆H₁₉ClN₂O₂S

MW 458.96

InChIKey YQCCJZBSYIXTHJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 7.22138

PSA 105.12

MR 132.042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.23031

PM7_Total_Energy_ev -4854.88586

PM7_Electronic_Energy_ev -42143.7767

PM7_Dipole_Debye 6.77547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 432.88

PM7_COSMO_Volue_cubic_ang 532.38

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 3.3647727272727272

OPENEYE_Name (~{E})-3-[4-[(~{E})-1-(3-chloro-1~{H}-indol-2-yl)-2-(2-cyano-3-thienyl)but-1-enyl]phenyl]prop-2-enoic acid

SMILES C(#N)c1c(ccs1)C(=C(c2ccc(cc2)C=CC(=O)O)c3c(c4ccccc4[nH]3)Cl)CC

Canonical_SMILES N#Cc1sccc1/C(=C(/c1[nH]c2c(c1Cl)cccc2)c1ccc(cc1)/C=C/C(=O)O)/CC

InChI 1/C26H19ClN2O2S/c1-2-18(19-13-14-32-22(19)15-28)24(17-10-7-16(8-11-17)9-12-23(30)31)26-25(27)20-5-3-4-6-21(20)29-26/h3-14,29H,2H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H19ClN2O2S/c1-2-18(19-13-14-32-22(19)15-28)24(17-10-7-16(8-11-17)9-12-23(30)31)26-25(27)20-5-3-4-6-21(20)29-26/h3-14,29H,2H2,1H3,(H,30,31)/b12-9+,24-18+

AuxInfo 1/1/N:25,26,2,3,4,9,5,6,20,7,8,21,10,11,1,14,15,23,16,13,17,12,24,22,18,19,32,27,28,29,30,31/E:(7,8)(10,11)(30,31)/F:25,26,2,3,4,9,5,6,20,7,8,21,10,11,1,14,15,23,16,13,17,12,24,22,18,19,32,27,28,30,29,31/E:(7,8)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;;d10;s1;d4;s5d6;s7d8;s10d12;d9s13;s13;d18;s14;w20;s15s19;s16w22;s21;;s23s25;t1;s17s19;d24;s24;s11s12;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s25;s25;s25;s26;s26;s28;s30;/rC:6.4223,3.3567,0;;0,1.0058,0;.868,-.4978,0;5.9162,-2.7571,0;7.4187,-1.8895,0;5.4135,-1.8866,0;6.916,-1.019,0;.868,1.5138,0;4.0396,2.3379,0;3.833,3.3162,0;5.4441,3.149,0;1.736,-.0012,0;6.9162,-2.7541,0;5.9109,-1.0131,0;5.0357,2.2345,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;7.4162,-3.6201,0;8.4162,-3.62,0;5.0358,.5024,0;5.5357,1.3685,0;8.9163,-4.486,0;7.5357,1.3686,0;6.5357,1.3685,0;7.4005,3.5645,0;2.6938,1.3169,0;8.4163,-5.3521,0;9.9163,-4.486,0;4.697,3.8205,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.6668,-3.1904,0;7.9187,-1.8902,0;4.9135,-1.8881,0;7.1673,-.5867,0;.868,2.0138,0;3.705,1.9663,0;3.3759,3.5188,0;7.1663,-4.0531,0;8.6662,-3.187,0;7.5358,.8686,0;7.5357,1.8686,0;8.0357,1.3686,0;6.5358,.8685,0;6.5357,1.8685,0;2.8483,1.7924,0;10.1663,-4.919,0;

Duplicates CHEMBL5197978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197978.sdf

Formula	C₂₆H₁₉ClN₂O₂S
MW	458.96
InChIKey	YQCCJZBSYIXTHJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	7.22138
PSA	105.12
MR	132.042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.23031
PM7_Total_Energy_ev	-4854.88586
PM7_Electronic_Energy_ev	-42143.7767
PM7_Dipole_Debye	6.77547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	432.88
PM7_COSMO_Volue_cubic_ang	532.38
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	3.3647727272727272
OPENEYE_Name	(~{E})-3-[4-[(~{E})-1-(3-chloro-1~{H}-indol-2-yl)-2-(2-cyano-3-thienyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILES	C(#N)c1c(ccs1)C(=C(c2ccc(cc2)C=CC(=O)O)c3c(c4ccccc4[nH]3)Cl)CC
Canonical_SMILES	N#Cc1sccc1/C(=C(/c1[nH]c2c(c1Cl)cccc2)c1ccc(cc1)/C=C/C(=O)O)/CC
InChI	1/C26H19ClN2O2S/c1-2-18(19-13-14-32-22(19)15-28)24(17-10-7-16(8-11-17)9-12-23(30)31)26-25(27)20-5-3-4-6-21(20)29-26/h3-14,29H,2H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H19ClN2O2S/c1-2-18(19-13-14-32-22(19)15-28)24(17-10-7-16(8-11-17)9-12-23(30)31)26-25(27)20-5-3-4-6-21(20)29-26/h3-14,29H,2H2,1H3,(H,30,31)/b12-9+,24-18+
AuxInfo	1/1/N:25,26,2,3,4,9,5,6,20,7,8,21,10,11,1,14,15,23,16,13,17,12,24,22,18,19,32,27,28,29,30,31/E:(7,8)(10,11)(30,31)/F:25,26,2,3,4,9,5,6,20,7,8,21,10,11,1,14,15,23,16,13,17,12,24,22,18,19,32,27,28,30,29,31/E:(7,8)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;;d10;s1;d4;s5d6;s7d8;s10d12;d9s13;s13;d18;s14;w20;s15s19;s16w22;s21;;s23s25;t1;s17s19;d24;s24;s11s12;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s25;s25;s25;s26;s26;s28;s30;/rC:6.4223,3.3567,0;;0,1.0058,0;.868,-.4978,0;5.9162,-2.7571,0;7.4187,-1.8895,0;5.4135,-1.8866,0;6.916,-1.019,0;.868,1.5138,0;4.0396,2.3379,0;3.833,3.3162,0;5.4441,3.149,0;1.736,-.0012,0;6.9162,-2.7541,0;5.9109,-1.0131,0;5.0357,2.2345,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;7.4162,-3.6201,0;8.4162,-3.62,0;5.0358,.5024,0;5.5357,1.3685,0;8.9163,-4.486,0;7.5357,1.3686,0;6.5357,1.3685,0;7.4005,3.5645,0;2.6938,1.3169,0;8.4163,-5.3521,0;9.9163,-4.486,0;4.697,3.8205,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.6668,-3.1904,0;7.9187,-1.8902,0;4.9135,-1.8881,0;7.1673,-.5867,0;.868,2.0138,0;3.705,1.9663,0;3.3759,3.5188,0;7.1663,-4.0531,0;8.6662,-3.187,0;7.5358,.8686,0;7.5357,1.8686,0;8.0357,1.3686,0;6.5358,.8685,0;6.5357,1.8685,0;2.8483,1.7924,0;10.1663,-4.919,0;
Duplicates	CHEMBL5197978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197978.sdf