CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185473_t1 (2527263)

Formula C₂₆H₁₉N₃OS

MW 421.52

InChIKey BVHDHYWEKSUIEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 5.3734

PSA 70.33

MR 134.791

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.64674

PM7_Total_Energy_ev -4478.29858

PM7_Electronic_Energy_ev -39374.03138

PM7_Dipole_Debye 3.22169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 408.3

PM7_COSMO_Volue_cubic_ang 493.42

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.042031322207959

OPENEYE_Name (2~{S},5~{R})-1'-(1-naphthylmethyl)-2-phenyl-spiro[2~{H}-1,3,4-thiadiazole-5,3'-indoline]-2'-one

SMILES c1ccc(cc1)C2N=NC3(S2)c4ccccc4N(C3=O)Cc5cccc6c5cccc6

Canonical_SMILES O=C1N(Cc2cccc3c2cccc3)c2c([C@@]31N=N[C@@H](S3)c1ccccc1)cccc2

InChI 1/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,24H,17H2

InChI_3D 1S/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,24H,17H2/t24-,26+/m0/s1

AuxInfo 1/0/N:1,4,5,2,3,6,7,8,9,12,13,11,15,10,14,16,26,17,19,21,18,20,22,23,24,25,27,28,29,30,31/E:(2,3)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;s2;s3;d8;s4;d5;s6;s8;s7;d9s11;d10s17;d12s13;d14;d15s18;d16s20;s19;;s20s24;s21;s23;s25d27;s22s24s26;d24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s26;s26;/rC:5.8964,8.6182,0;;0,1.0057,0;6.4013,7.755,0;4.8964,8.6184,0;.443,5.5807,0;.1366,4.6288,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.901,6.8831,0;4.3961,7.7466,0;1.4206,5.7912,0;3.4735,1.0079,0;.8077,3.8875,0;1.7371,0,0;1.7358,1.0057,0;4.8959,6.8745,0;2.0917,5.0499,0;2.6012,1.5124,0;1.7853,4.098,0;4.3982,6.0071,0;3.4033,4.1023,0;3.0917,5.0526,0;2.5985,2.5124,0;3.5876,6.5927,0;2.7802,6.0028,0;2.5959,3.5124,0;4.3552,3.7959,0;4.0917,5.0552,0;6.1453,9.0519,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9013,7.757,0;4.6459,9.0511,0;.1075,5.9514,0;-.3522,4.5236,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.1534,6.4515,0;3.8961,7.7467,0;1.5739,6.2672,0;3.9064,1.258,0;.6544,3.4116,0;4.8555,5.805,0;2.0985,2.5111,0;3.0985,2.5137,0;

Duplicates CHEMBL5185473_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t1.sdf

Formula	C₂₆H₁₉N₃OS
MW	421.52
InChIKey	BVHDHYWEKSUIEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	5.3734
PSA	70.33
MR	134.791
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.64674
PM7_Total_Energy_ev	-4478.29858
PM7_Electronic_Energy_ev	-39374.03138
PM7_Dipole_Debye	3.22169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	408.3
PM7_COSMO_Volue_cubic_ang	493.42
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.042031322207959
OPENEYE_Name	(2~{S},5~{R})-1'-(1-naphthylmethyl)-2-phenyl-spiro[2~{H}-1,3,4-thiadiazole-5,3'-indoline]-2'-one
SMILES	c1ccc(cc1)C2N=NC3(S2)c4ccccc4N(C3=O)Cc5cccc6c5cccc6
Canonical_SMILES	O=C1N(Cc2cccc3c2cccc3)c2c([C@@]31N=N[C@@H](S3)c1ccccc1)cccc2
InChI	1/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,24H,17H2
InChI_3D	1S/C26H19N3OS/c30-25-26(28-27-24(31-26)19-10-2-1-3-11-19)22-15-6-7-16-23(22)29(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,24H,17H2/t24-,26+/m0/s1
AuxInfo	1/0/N:1,4,5,2,3,6,7,8,9,12,13,11,15,10,14,16,26,17,19,21,18,20,22,23,24,25,27,28,29,30,31/E:(2,3)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;;s2;s3;d8;s4;d5;s6;s8;s7;d9s11;d10s17;d12s13;d14;d15s18;d16s20;s19;;s20s24;s21;s23;s25d27;s22s24s26;d24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s26;s26;/rC:5.8964,8.6182,0;;0,1.0057,0;6.4013,7.755,0;4.8964,8.6184,0;.443,5.5807,0;.1366,4.6288,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.901,6.8831,0;4.3961,7.7466,0;1.4206,5.7912,0;3.4735,1.0079,0;.8077,3.8875,0;1.7371,0,0;1.7358,1.0057,0;4.8959,6.8745,0;2.0917,5.0499,0;2.6012,1.5124,0;1.7853,4.098,0;4.3982,6.0071,0;3.4033,4.1023,0;3.0917,5.0526,0;2.5985,2.5124,0;3.5876,6.5927,0;2.7802,6.0028,0;2.5959,3.5124,0;4.3552,3.7959,0;4.0917,5.0552,0;6.1453,9.0519,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9013,7.757,0;4.6459,9.0511,0;.1075,5.9514,0;-.3522,4.5236,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.1534,6.4515,0;3.8961,7.7467,0;1.5739,6.2672,0;3.9064,1.258,0;.6544,3.4116,0;4.8555,5.805,0;2.0985,2.5111,0;3.0985,2.5137,0;
Duplicates	CHEMBL5185473_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t1.sdf