CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185875 (2527688)

Formula C₁₆H₂₃N₃S

MW 289.44

InChIKey LVEVYLCHBYEBOX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 4.807

PSA 63.11

MR 89.4067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.78246

PM7_Total_Energy_ev -3011.46493

PM7_Electronic_Energy_ev -22395.41591

PM7_Dipole_Debye 5.11124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 344

PM7_COSMO_Volue_cubic_ang 370.89

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 2.7919130142511426

OPENEYE_Name ~{N}-butyl-2-butylsulfanyl-quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)SCCCC)NCCCC

Canonical_SMILES CCCCNc1nc(SCCCC)nc2c1cccc2

InChI 1/C16H23N3S/c1-3-5-11-17-15-13-9-7-8-10-14(13)18-16(19-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C16H23N3S/c1-3-5-11-17-15-13-9-7-8-10-14(13)18-16(19-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18,19)

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,3,4,15,16,5,6,7,8,19,17,18,20/F:m/rA:43nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s9;s10;s11;s12;s13;s14;s6d8;d7s8;s7s15;s8s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;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;2.6037,-1.4989,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;2.1707,-1.7489,0;

Duplicates CHEMBL5185875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185875.sdf

Formula	C₁₆H₂₃N₃S
MW	289.44
InChIKey	LVEVYLCHBYEBOX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	4.807
PSA	63.11
MR	89.4067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.78246
PM7_Total_Energy_ev	-3011.46493
PM7_Electronic_Energy_ev	-22395.41591
PM7_Dipole_Debye	5.11124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	344
PM7_COSMO_Volue_cubic_ang	370.89
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	2.7919130142511426
OPENEYE_Name	~{N}-butyl-2-butylsulfanyl-quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)SCCCC)NCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cccc2
InChI	1/C16H23N3S/c1-3-5-11-17-15-13-9-7-8-10-14(13)18-16(19-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C16H23N3S/c1-3-5-11-17-15-13-9-7-8-10-14(13)18-16(19-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,18,19)
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,3,4,15,16,5,6,7,8,19,17,18,20/F:m/rA:43nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s9;s10;s11;s12;s13;s14;s6d8;d7s8;s7s15;s8s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;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;2.6037,-1.4989,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;2.1707,-1.7489,0;
Duplicates	CHEMBL5185875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185875.sdf