CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192272 (2534642)

Formula C₁₆H₂₃N₃S₂

MW 321.5

InChIKey XNSLUDLZUOPFTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.5776

PSA 102.4

MR 96.2264

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.62709

PM7_Total_Energy_ev -3188.40821

PM7_Electronic_Energy_ev -23889.20084

PM7_Dipole_Debye 3.903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.946

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 363.35

PM7_COSMO_Volue_cubic_ang 395.11

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 7.946

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 3.0280001468428783

OPENEYE_Name 2,4-bis(butylsulfanyl)quinazolin-6-amine

SMILES c1cc(cc2c1nc(nc2SCCCC)SCCCC)N

Canonical_SMILES CCCCSc1nc(SCCCC)c2c(n1)ccc(c2)N

InChI 1/C16H23N3S2/c1-3-5-9-20-15-13-11-12(17)7-8-14(13)18-16(19-15)21-10-6-4-2/h7-8,11H,3-6,9-10,17H2,1-2H3

InChI_3D 1S/C16H23N3S2/c1-3-5-9-20-15-13-11-12(17)7-8-14(13)18-16(19-15)21-10-6-4-2/h7-8,11H,3-6,9-10,17H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,2,1,15,16,3,6,4,5,7,8,19,17,18,20,21/rA:44nCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s9;s10;s11;s12;s13;s14;s5d8;d7s8;s6;s7s15;s8s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates CHEMBL5192272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192272.sdf

Formula	C₁₆H₂₃N₃S₂
MW	321.5
InChIKey	XNSLUDLZUOPFTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.5776
PSA	102.4
MR	96.2264
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.62709
PM7_Total_Energy_ev	-3188.40821
PM7_Electronic_Energy_ev	-23889.20084
PM7_Dipole_Debye	3.903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.946
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	363.35
PM7_COSMO_Volue_cubic_ang	395.11
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	7.946
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	3.0280001468428783
OPENEYE_Name	2,4-bis(butylsulfanyl)quinazolin-6-amine
SMILES	c1cc(cc2c1nc(nc2SCCCC)SCCCC)N
Canonical_SMILES	CCCCSc1nc(SCCCC)c2c(n1)ccc(c2)N
InChI	1/C16H23N3S2/c1-3-5-9-20-15-13-11-12(17)7-8-14(13)18-16(19-15)21-10-6-4-2/h7-8,11H,3-6,9-10,17H2,1-2H3
InChI_3D	1S/C16H23N3S2/c1-3-5-9-20-15-13-11-12(17)7-8-14(13)18-16(19-15)21-10-6-4-2/h7-8,11H,3-6,9-10,17H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,2,1,15,16,3,6,4,5,7,8,19,17,18,20,21/rA:44nCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s9;s10;s11;s12;s13;s14;s5d8;d7s8;s6;s7s15;s8s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5192272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192272.sdf