CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194323 (2536930)

Formula C₁₉H₂₀N₆OS

MW 380.47

InChIKey SWKKDSVLMWZIAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.1161

PSA 95.39

MR 112.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.10554

PM7_Total_Energy_ev -4190.89651

PM7_Electronic_Energy_ev -34447.2267

PM7_Dipole_Debye 9.58348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 375.4

PM7_COSMO_Volue_cubic_ang 435.14

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.129370669368545

OPENEYE_Name (11~{R})-5-(o-tolylmethyl)-11-(1,3,4-thiadiazol-2-yl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)c5nncs5

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)c1nncs1)Cc1ccccc1C

InChI 1/C19H20N6OS/c1-13-4-2-3-5-14(13)10-23-8-9-25-16-6-7-24(19-22-20-12-27-19)11-15(16)17(26)21-18(23)25/h2-5,12H,6-11H2,1H3

InChI_3D 1S/C19H20N6OS/c1-13-4-2-3-5-14(13)10-23-8-9-25-16-6-7-24(19-22-20-12-27-19)11-15(16)17(26)21-18(23)25/h2-5,12H,6-11H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,14,15,17,16,19,13,5,6,7,9,10,11,12,8,20,22,21,25,23,24,26,27/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;d9;s9;;s9;s10;s14;;s16;s6;s7;d5;d8s20;s11d12;s8s13s15;s10s12s16;s12s17s19;d11;s5s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;-1.948,-1.7061,0;6.8583,1.9959,0;6.1789,1.2552,0;-.8653,-.5012,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;5.2015,1.4663,0;-2.4475,-.838,0;-1.7781,-.093,0;3.4748,.0022,0;;2.6012,1.5124,0;4.224,1.6775,0;2.6037,-1.4989,0;-.9654,-1.4966,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;-2.1515,-2.1628,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5194323

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194323.sdf

Formula	C₁₉H₂₀N₆OS
MW	380.47
InChIKey	SWKKDSVLMWZIAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.1161
PSA	95.39
MR	112.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.10554
PM7_Total_Energy_ev	-4190.89651
PM7_Electronic_Energy_ev	-34447.2267
PM7_Dipole_Debye	9.58348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	375.4
PM7_COSMO_Volue_cubic_ang	435.14
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.129370669368545
OPENEYE_Name	(11~{R})-5-(o-tolylmethyl)-11-(1,3,4-thiadiazol-2-yl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)c5nncs5
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)c1nncs1)Cc1ccccc1C
InChI	1/C19H20N6OS/c1-13-4-2-3-5-14(13)10-23-8-9-25-16-6-7-24(19-22-20-12-27-19)11-15(16)17(26)21-18(23)25/h2-5,12H,6-11H2,1H3
InChI_3D	1S/C19H20N6OS/c1-13-4-2-3-5-14(13)10-23-8-9-25-16-6-7-24(19-22-20-12-27-19)11-15(16)17(26)21-18(23)25/h2-5,12H,6-11H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,14,15,17,16,19,13,5,6,7,9,10,11,12,8,20,22,21,25,23,24,26,27/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;d9;s9;;s9;s10;s14;;s16;s6;s7;d5;d8s20;s11d12;s8s13s15;s10s12s16;s12s17s19;d11;s5s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;-1.948,-1.7061,0;6.8583,1.9959,0;6.1789,1.2552,0;-.8653,-.5012,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;5.2015,1.4663,0;-2.4475,-.838,0;-1.7781,-.093,0;3.4748,.0022,0;;2.6012,1.5124,0;4.224,1.6775,0;2.6037,-1.4989,0;-.9654,-1.4966,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;-2.1515,-2.1628,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5194323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194323.sdf