CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186471 (2528323)

Formula C₁₅H₁₆N₄S

MW 284.38

InChIKey XWYKVILJTNLKBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.2336

PSA 89.99

MR 85.3854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.42515

PM7_Total_Energy_ev -2979.36486

PM7_Electronic_Energy_ev -20846.05829

PM7_Dipole_Debye 3.40648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.001

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 308.99

PM7_COSMO_Volue_cubic_ang 335.92

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 8.001

PM7_Energy_Gap_ev 6.157

PM7_Global_Hardness_ev 3.0785

PM7_Global_Softness_ev 0.32483352281955497

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.769625

PM7_Electrophilicity_ev 3.935521560825077

OPENEYE_Name 2-butylsulfanylpyrido[3,4-g]quinazolin-10-amine

SMILES c1cncc2c1c(c3c(c2)cnc(n3)SCCCC)N

Canonical_SMILES CCCCSc1ncc2c(n1)c(N)c1c(c2)cncc1

InChI 1/C15H16N4S/c1-2-3-6-20-15-18-9-11-7-10-8-17-5-4-12(10)13(16)14(11)19-15/h4-5,7-9H,2-3,6,16H2,1H3

InChI_3D 1S/C15H16N4S/c1-2-3-6-20-15-18-9-11-7-10-8-17-5-4-12(10)13(16)14(11)19-15/h4-5,7-9H,2-3,6,16H2,1H3

AuxInfo 1/0/N:12,13,14,1,3,15,2,4,5,7,8,6,10,9,11,19,16,17,18,20/rA:36nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s14;s3d4;s5d11;d9s11;s10;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;/rC:-.8739,.5065,0;-2.6116,-1.5073,0;;-.8732,-1.5097,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-2.6142,.5039,0;-5.2154,-.0028,0;-6.0944,4.4947,0;-6.0915,3.4947,0;-6.0887,2.4947,0;-6.0858,1.4947,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-6.0829,.4947,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-5.5944,4.4961,0;-6.5944,4.4932,0;-6.0959,4.9947,0;-6.5915,3.4932,0;-5.5915,3.4961,0;-6.5887,2.4932,0;-5.5887,2.4961,0;-6.5858,1.4932,0;-5.5858,1.4961,0;-3.0505,1.7527,0;-2.1845,1.7551,0;

Duplicates CHEMBL5186471

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186471.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186471.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186471.sdf

Formula	C₁₅H₁₆N₄S
MW	284.38
InChIKey	XWYKVILJTNLKBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.2336
PSA	89.99
MR	85.3854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.42515
PM7_Total_Energy_ev	-2979.36486
PM7_Electronic_Energy_ev	-20846.05829
PM7_Dipole_Debye	3.40648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.001
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	308.99
PM7_COSMO_Volue_cubic_ang	335.92
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	8.001
PM7_Energy_Gap_ev	6.157
PM7_Global_Hardness_ev	3.0785
PM7_Global_Softness_ev	0.32483352281955497
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.769625
PM7_Electrophilicity_ev	3.935521560825077
OPENEYE_Name	2-butylsulfanylpyrido[3,4-g]quinazolin-10-amine
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SCCCC)N
Canonical_SMILES	CCCCSc1ncc2c(n1)c(N)c1c(c2)cncc1
InChI	1/C15H16N4S/c1-2-3-6-20-15-18-9-11-7-10-8-17-5-4-12(10)13(16)14(11)19-15/h4-5,7-9H,2-3,6,16H2,1H3
InChI_3D	1S/C15H16N4S/c1-2-3-6-20-15-18-9-11-7-10-8-17-5-4-12(10)13(16)14(11)19-15/h4-5,7-9H,2-3,6,16H2,1H3
AuxInfo	1/0/N:12,13,14,1,3,15,2,4,5,7,8,6,10,9,11,19,16,17,18,20/rA:36nCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s14;s3d4;s5d11;d9s11;s10;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;/rC:-.8739,.5065,0;-2.6116,-1.5073,0;;-.8732,-1.5097,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-2.6142,.5039,0;-5.2154,-.0028,0;-6.0944,4.4947,0;-6.0915,3.4947,0;-6.0887,2.4947,0;-6.0858,1.4947,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-6.0829,.4947,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-5.5944,4.4961,0;-6.5944,4.4932,0;-6.0959,4.9947,0;-6.5915,3.4932,0;-5.5915,3.4961,0;-6.5887,2.4932,0;-5.5887,2.4961,0;-6.5858,1.4932,0;-5.5858,1.4961,0;-3.0505,1.7527,0;-2.1845,1.7551,0;
Duplicates	CHEMBL5186471
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186471.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186471.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186471.sdf