CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197388_m2 (2540256)

Formula C₂₉H₂₅N₄O₃S₂

MW 541.66

InChIKey GMYRKIBSIVVRBL-MUXCTLBJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 6.44386

PSA 146.74

MR 154.906

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.75141

PM7_Total_Energy_ev -5883.1711

PM7_Electronic_Energy_ev -52931.8539

PM7_Dipole_Debye 18.44774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.232

PM7_LUMO_Energy_ev 0.599

PM7_COSMO_Area_square_ang 535.9

PM7_COSMO_Volue_cubic_ang 630.94

PM7_Electron_Affinity_ev -0.599

PM7_Ionization_Energy_ev 6.232

PM7_Energy_Gap_ev 6.831

PM7_Global_Hardness_ev 3.4155

PM7_Global_Softness_ev 0.2927829014785536

PM7_Chemical_Potential_ev -2.8165

PM7_Electronigativity_ev 2.8165

PM7_Back_Donation_Energy_ev -0.853875

PM7_Electrophilicity_ev 1.1612753989167033

OPENEYE_Name 3-[4-(dicyanomethylene)-2-[(~{E})-2-[5-[4-(dimethylamino)phenyl]-2-thienyl]vinyl]-1-quinolyl]propane-1-sulfonate

SMILES C(#N)C(=C1c2ccccc2N(C(=C1)C=Cc3ccc(s3)c4ccc(cc4)N(C)C)CCCS(=O)(=O)[O-])C#N

Canonical_SMILES N#CC(=c1cc(/C=C/c2ccc(s2)c2ccc(cc2)N(C)C)n(c2c1cccc2)CCCS(=O)(=O)O)C#N

InChI 1/C29H26N4O3S2/c1-32(2)23-10-8-21(9-11-23)29-15-14-25(37-29)13-12-24-18-27(22(19-30)20-31)26-6-3-4-7-28(26)33(24)16-5-17-38(34,35)36/h3-4,6-15,18H,5,16-17H2,1-2H3,(H,34,35,36)/p-1/fC29H25N4O3S2/q-1

InChI_3D 1S/C29H26N4O3S2/c1-32(2)23-10-8-21(9-11-23)29-15-14-25(37-29)13-12-24-18-27(22(19-30)20-31)26-6-3-4-7-28(26)33(24)16-5-17-38(34,35)36/h3-4,6-15,18H,5,16-17H2,1-2H3,(H,34,35,36)/b13-12+

AuxInfo 1/1/N:25,26,3,4,27,7,8,5,6,9,10,23,22,12,11,28,29,19,1,2,13,24,16,21,18,14,20,15,17,30,31,33,32,34,35,36,37,38/E:(1,2)(8,9)(10,11)(19,20)(30,31)(34,35,36)/F:m/E:m/CRV:38.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;s3;s4;d5;s6;;s11;s5d6;d7;d8s14;s9d10;d11s13;d12;;s14s19;d19;s18;s21w22;s1s2d20;;;;s27;s27;t1;t2;s15s21s28;s16s25s26;;;;s17s18;s29s34d35d36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:3.4615,-2.0101,0;1.7295,-2.0004,0;;0,1.0089,0;8.8962,4.3721,0;7.3163,5.0891,0;.8707,-.4993,0;.8707,1.5185,0;9.3116,5.2874,0;7.7317,6.0044,0;7.6738,1.8159,0;6.9987,1.0762,0;7.9006,4.2775,0;1.7371,0,0;1.7414,1.0089,0;8.7315,6.1082,0;7.1774,2.684,0;6.0855,1.4875,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.2168,.9922,0;4.3535,1.4968,0;2.5983,-1.5053,0;8.5627,7.832,0;10.14,7.1163,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;4.3248,-2.5149,0;.8607,-2.4956,0;2.6125,1.5125,0;9.1447,7.0188,0;2.6271,6.5125,0;1.6242,5.5154,0;3.6242,5.5096,0;6.1969,2.4859,0;2.6242,5.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;9.1866,3.965,0;6.8187,5.0396,0;.8712,-.9993,0;.8707,2.0185,0;9.8094,5.3347,0;7.4395,6.4101,0;8.1708,1.761,0;7.1,.5866,0;3.9121,-.2597,0;5.2142,.4922,0;4.3561,1.9968,0;8.1561,7.541,0;8.9693,8.123,0;8.2717,8.2386,0;10.0912,7.6139,0;10.1887,6.6186,0;10.6376,7.165,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;

Duplicates CHEMBL5197388_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197388_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197388_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197388_m2.sdf

Formula	C₂₉H₂₅N₄O₃S₂
MW	541.66
InChIKey	GMYRKIBSIVVRBL-MUXCTLBJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	6.44386
PSA	146.74
MR	154.906
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.75141
PM7_Total_Energy_ev	-5883.1711
PM7_Electronic_Energy_ev	-52931.8539
PM7_Dipole_Debye	18.44774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.232
PM7_LUMO_Energy_ev	0.599
PM7_COSMO_Area_square_ang	535.9
PM7_COSMO_Volue_cubic_ang	630.94
PM7_Electron_Affinity_ev	-0.599
PM7_Ionization_Energy_ev	6.232
PM7_Energy_Gap_ev	6.831
PM7_Global_Hardness_ev	3.4155
PM7_Global_Softness_ev	0.2927829014785536
PM7_Chemical_Potential_ev	-2.8165
PM7_Electronigativity_ev	2.8165
PM7_Back_Donation_Energy_ev	-0.853875
PM7_Electrophilicity_ev	1.1612753989167033
OPENEYE_Name	3-[4-(dicyanomethylene)-2-[(~{E})-2-[5-[4-(dimethylamino)phenyl]-2-thienyl]vinyl]-1-quinolyl]propane-1-sulfonate
SMILES	C(#N)C(=C1c2ccccc2N(C(=C1)C=Cc3ccc(s3)c4ccc(cc4)N(C)C)CCCS(=O)(=O)[O-])C#N
Canonical_SMILES	N#CC(=c1cc(/C=C/c2ccc(s2)c2ccc(cc2)N(C)C)n(c2c1cccc2)CCCS(=O)(=O)O)C#N
InChI	1/C29H26N4O3S2/c1-32(2)23-10-8-21(9-11-23)29-15-14-25(37-29)13-12-24-18-27(22(19-30)20-31)26-6-3-4-7-28(26)33(24)16-5-17-38(34,35)36/h3-4,6-15,18H,5,16-17H2,1-2H3,(H,34,35,36)/p-1/fC29H25N4O3S2/q-1
InChI_3D	1S/C29H26N4O3S2/c1-32(2)23-10-8-21(9-11-23)29-15-14-25(37-29)13-12-24-18-27(22(19-30)20-31)26-6-3-4-7-28(26)33(24)16-5-17-38(34,35)36/h3-4,6-15,18H,5,16-17H2,1-2H3,(H,34,35,36)/b13-12+
AuxInfo	1/1/N:25,26,3,4,27,7,8,5,6,9,10,23,22,12,11,28,29,19,1,2,13,24,16,21,18,14,20,15,17,30,31,33,32,34,35,36,37,38/E:(1,2)(8,9)(10,11)(19,20)(30,31)(34,35,36)/F:m/E:m/CRV:38.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;s3;s4;d5;s6;;s11;s5d6;d7;d8s14;s9d10;d11s13;d12;;s14s19;d19;s18;s21w22;s1s2d20;;;;s27;s27;t1;t2;s15s21s28;s16s25s26;;;;s17s18;s29s34d35d36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:3.4615,-2.0101,0;1.7295,-2.0004,0;;0,1.0089,0;8.8962,4.3721,0;7.3163,5.0891,0;.8707,-.4993,0;.8707,1.5185,0;9.3116,5.2874,0;7.7317,6.0044,0;7.6738,1.8159,0;6.9987,1.0762,0;7.9006,4.2775,0;1.7371,0,0;1.7414,1.0089,0;8.7315,6.1082,0;7.1774,2.684,0;6.0855,1.4875,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.2168,.9922,0;4.3535,1.4968,0;2.5983,-1.5053,0;8.5627,7.832,0;10.14,7.1163,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;4.3248,-2.5149,0;.8607,-2.4956,0;2.6125,1.5125,0;9.1447,7.0188,0;2.6271,6.5125,0;1.6242,5.5154,0;3.6242,5.5096,0;6.1969,2.4859,0;2.6242,5.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;9.1866,3.965,0;6.8187,5.0396,0;.8712,-.9993,0;.8707,2.0185,0;9.8094,5.3347,0;7.4395,6.4101,0;8.1708,1.761,0;7.1,.5866,0;3.9121,-.2597,0;5.2142,.4922,0;4.3561,1.9968,0;8.1561,7.541,0;8.9693,8.123,0;8.2717,8.2386,0;10.0912,7.6139,0;10.1887,6.6186,0;10.6376,7.165,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;
Duplicates	CHEMBL5197388_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197388_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197388_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197388_m2.sdf