CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100239 (259)

Formula C₁₄H₁₂N₄S

MW 268.34

InChIKey BUFDQCGCADQQQY-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.1078

PSA 103.12

MR 78.9118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.31006

PM7_Total_Energy_ev -2802.55606

PM7_Electronic_Energy_ev -19093.50836

PM7_Dipole_Debye 1.72301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 274.61

PM7_COSMO_Volue_cubic_ang 303.37

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.060937075735392

OPENEYE_Name 5-phenylsulfanylquinazoline-2,4-diamine

SMILES c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2Sc1ccccc1

InChI 1/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)/f/h15-16H2

InChI_3D 1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,11,10,12,9,13,14,17,18,15,16,19/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;/rC:-2.3896,-3.3768,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;0,1.0056,0;.8679,1.5135,0;-1.5215,-1.8745,0;-.6545,-3.3773,0;;1.7371,0,0;1.7358,1.0056,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-2.8227,-3.6267,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;-.4337,1.2543,0;.8679,2.0135,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-.4326,-.2506,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates CHEMBL100239

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.sdf

Formula	C₁₄H₁₂N₄S
MW	268.34
InChIKey	BUFDQCGCADQQQY-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.1078
PSA	103.12
MR	78.9118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.31006
PM7_Total_Energy_ev	-2802.55606
PM7_Electronic_Energy_ev	-19093.50836
PM7_Dipole_Debye	1.72301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	274.61
PM7_COSMO_Volue_cubic_ang	303.37
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.060937075735392
OPENEYE_Name	5-phenylsulfanylquinazoline-2,4-diamine
SMILES	c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2Sc1ccccc1
InChI	1/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)/f/h15-16H2
InChI_3D	1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,11,10,12,9,13,14,17,18,15,16,19/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;;s10d14;d13s14;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;/rC:-2.3896,-3.3768,0;-2.3922,-2.3768,0;-1.5252,-3.8797,0;0,1.0056,0;.8679,1.5135,0;-1.5215,-1.8745,0;-.6545,-3.3773,0;;1.7371,0,0;1.7358,1.0056,0;-.6482,-2.3722,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-2.8227,-3.6267,0;-2.8255,-2.1273,0;-1.5261,-4.3797,0;-.4337,1.2543,0;.8679,2.0135,0;-1.5228,-1.3745,0;-.2223,-3.6288,0;-.4326,-.2506,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	CHEMBL100239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100239.sdf