CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188318 (2530288)

Formula C₁₂H₁₀N₄S

MW 242.3

InChIKey LDTWDDDEUHIPTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 2

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 1.24

logP 3.0633

PSA 89.99

MR 70.9644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.23589

PM7_Total_Energy_ev -2529.49886

PM7_Electronic_Energy_ev -16137.69581

PM7_Dipole_Debye 3.27937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev -1.855

PM7_COSMO_Area_square_ang 251.43

PM7_COSMO_Volue_cubic_ang 272.53

PM7_Electron_Affinity_ev 1.855

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 3.952970922677063

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

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

Canonical_SMILES CSc1ncc2c(n1)c(N)c1c(c2)cncc1

InChI 1/C12H10N4S/c1-17-12-15-6-8-4-7-5-14-3-2-9(7)10(13)11(8)16-12/h2-6H,13H2,1H3

InChI_3D 1S/C12H10N4S/c1-17-12-15-6-8-4-7-5-14-3-2-9(7)10(13)11(8)16-12/h2-6H,13H2,1H3

AuxInfo 1/0/N:12,1,3,2,4,5,7,8,6,10,9,11,16,13,14,15,17/rA:27nCCCCCCCCCCCCNNNNSHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s3d4;s5d11;d9s11;s10;s11s12;s1;s2;s3;s4;s5;s12;s12;s12;s16;s16;/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;-6.0858,1.4947,0;.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;-5.5858,1.4961,0;-6.5858,1.4932,0;-6.0872,1.9947,0;-3.0505,1.7527,0;-2.1845,1.7551,0;

Duplicates CHEMBL5188318

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188318.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188318.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188318.sdf

Formula	C₁₂H₁₀N₄S
MW	242.3
InChIKey	LDTWDDDEUHIPTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	2
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	1.24
logP	3.0633
PSA	89.99
MR	70.9644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.23589
PM7_Total_Energy_ev	-2529.49886
PM7_Electronic_Energy_ev	-16137.69581
PM7_Dipole_Debye	3.27937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	-1.855
PM7_COSMO_Area_square_ang	251.43
PM7_COSMO_Volue_cubic_ang	272.53
PM7_Electron_Affinity_ev	1.855
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	3.952970922677063
OPENEYE_Name	2-methylsulfanylpyrido[3,4-g]quinazolin-10-amine
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SC)N
Canonical_SMILES	CSc1ncc2c(n1)c(N)c1c(c2)cncc1
InChI	1/C12H10N4S/c1-17-12-15-6-8-4-7-5-14-3-2-9(7)10(13)11(8)16-12/h2-6H,13H2,1H3
InChI_3D	1S/C12H10N4S/c1-17-12-15-6-8-4-7-5-14-3-2-9(7)10(13)11(8)16-12/h2-6H,13H2,1H3
AuxInfo	1/0/N:12,1,3,2,4,5,7,8,6,10,9,11,16,13,14,15,17/rA:27nCCCCCCCCCCCCNNNNSHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s3d4;s5d11;d9s11;s10;s11s12;s1;s2;s3;s4;s5;s12;s12;s12;s16;s16;/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;-6.0858,1.4947,0;.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;-5.5858,1.4961,0;-6.5858,1.4932,0;-6.0872,1.9947,0;-3.0505,1.7527,0;-2.1845,1.7551,0;
Duplicates	CHEMBL5188318
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188318.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188318.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188318.sdf