CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185473_t0 (2527262)

Formula C₂₆H₁₉N₃OS

MW 421.52

InChIKey DZMGJUGSAKLKNB-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 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.47

logP 5.067

PSA 70

MR 137.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.99755

PM7_Total_Energy_ev -4478.63858

PM7_Electronic_Energy_ev -38968.07623

PM7_Dipole_Debye 3.22983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 411.83

PM7_COSMO_Volue_cubic_ang 491.35

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 2.9594623503880046

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

SMILES c1ccc(cc1)C2=NNC3(S2)c4ccccc4N(C3=O)Cc5cccc6c5cccc6

Canonical_SMILES O=C1N(Cc2cccc3c2cccc3)c2c([C@@]31NN=C(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/h1-16,28H,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/h1-16,28H,17H2/t26-/m1/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;d23;s25s27;s22s24s26;d24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s28;/rC:7.2588,6.945,0;;0,1.0057,0;7.0563,5.9657,0;6.5158,7.6143,0;.443,5.5807,0;.1366,4.6288,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.1011,5.6525,0;5.5606,7.3012,0;1.4206,5.7912,0;3.4735,1.0079,0;.8077,3.8875,0;1.7371,0,0;1.7358,1.0057,0;5.3484,6.3187,0;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;7.7339,7.1008,0;-.4327,-.2506,0;-.4337,1.2544,0;7.4293,5.6327,0;6.6191,8.1035,0;.1075,5.9514,0;-.3522,4.5236,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.9999,5.1629,0;5.1891,7.6358,0;1.5739,6.2672,0;3.9064,1.258,0;.6544,3.4116,0;2.0985,2.5111,0;3.0985,2.5137,0;2.3042,6.156,0;

Duplicates CHEMBL5185473_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t0.sdf

Formula	C₂₆H₁₉N₃OS
MW	421.52
InChIKey	DZMGJUGSAKLKNB-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	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.47
logP	5.067
PSA	70
MR	137.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.99755
PM7_Total_Energy_ev	-4478.63858
PM7_Electronic_Energy_ev	-38968.07623
PM7_Dipole_Debye	3.22983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	411.83
PM7_COSMO_Volue_cubic_ang	491.35
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	2.9594623503880046
OPENEYE_Name	(2~{R})-1'-(1-naphthylmethyl)-5-phenyl-spiro[3~{H}-1,3,4-thiadiazole-2,3'-indoline]-2'-one
SMILES	c1ccc(cc1)C2=NNC3(S2)c4ccccc4N(C3=O)Cc5cccc6c5cccc6
Canonical_SMILES	O=C1N(Cc2cccc3c2cccc3)c2c([C@@]31NN=C(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/h1-16,28H,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/h1-16,28H,17H2/t26-/m1/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;d23;s25s27;s22s24s26;d24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s28;/rC:7.2588,6.945,0;;0,1.0057,0;7.0563,5.9657,0;6.5158,7.6143,0;.443,5.5807,0;.1366,4.6288,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.1011,5.6525,0;5.5606,7.3012,0;1.4206,5.7912,0;3.4735,1.0079,0;.8077,3.8875,0;1.7371,0,0;1.7358,1.0057,0;5.3484,6.3187,0;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;7.7339,7.1008,0;-.4327,-.2506,0;-.4337,1.2544,0;7.4293,5.6327,0;6.6191,8.1035,0;.1075,5.9514,0;-.3522,4.5236,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.9999,5.1629,0;5.1891,7.6358,0;1.5739,6.2672,0;3.9064,1.258,0;.6544,3.4116,0;2.0985,2.5111,0;3.0985,2.5137,0;2.3042,6.156,0;
Duplicates	CHEMBL5185473_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185473_t0.sdf