CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199292 (2542252)

Formula C₃₀H₂₄N₈OS

MW 544.63

InChIKey BBOYAOWIXRMUDJ-RWNLXMDSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 5.63048

PSA 167.98

MR 160.689

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.8666

PM7_Total_Energy_ev -5967.66879

PM7_Electronic_Energy_ev -62146.09523

PM7_Dipole_Debye 3.82573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 502.43

PM7_COSMO_Volue_cubic_ang 625.34

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.92224793814433

OPENEYE_Name 2,4-diamino-6-[(2~{S},5~{S})-2-methyl-5-[4-oxo-3-phenyl-5-[2-(3-thienyl)ethynyl]quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

SMILES C(#Cc1ccsc1)c2cccc3c2c(=O)n(c(n3)C4CCC(N4c5c(c(nc(n5)N)N)C#N)C)c6ccccc6

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)C#Cc1ccsc1)N

InChI 1/C30H24N8OS/c1-18-10-13-24(37(18)27-22(16-31)26(32)35-30(33)36-27)28-34-23-9-5-6-20(12-11-19-14-15-40-17-19)25(23)29(39)38(28)21-7-3-2-4-8-21/h2-9,14-15,17-18,24H,10,13H2,1H3,(H4,32,33,35,36)/f/h32-33H2

InChI_3D 1S/C30H24N8OS/c1-18-10-13-24(37(18)27-22(16-31)26(32)35-30(33)36-27)28-34-23-9-5-6-20(12-11-19-14-15-40-17-19)25(23)29(39)38(28)21-7-3-2-4-8-21/h2-9,14-15,17-18,24H,10,13H2,1H3,(H4,32,33,35,36)/t18-,24-/m0/s1

AuxInfo 1/1/N:30,4,5,6,7,8,10,11,9,27,2,1,26,12,13,3,14,29,16,15,20,17,19,28,18,22,21,25,24,23,31,37,38,34,33,32,36,35,39,40/E:(3,4)(7,8)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s4;;d7;s7;s5;d6;;d12;;s1s8;s2s12d14;s3;d15;d9s18;d10s11;d17;s17;;s18;;;s26;s25s26;s27;s29;t3;s21d23;d22s23;s19d25;s20s24s25;s21s28s29;s22;s23;d24;s13s14;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s29;s30;s30;s30;s37;s37;s38;s38;/rC:.8676,-1.4977,0;.8673,-2.4977,0;3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;1.6777,-4.0857,0;1.367,-5.0361,0;.0557,-4.0852,0;.8679,-.4977,0;.8669,-3.4977,0;4.6217,4.6999,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;3.0084,3.5179,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;.3667,-5.0404,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;2.1533,-3.9313,0;1.6614,-5.4402,0;-.4197,-3.9304,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5199292

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199292.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199292.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199292.sdf

Formula	C₃₀H₂₄N₈OS
MW	544.63
InChIKey	BBOYAOWIXRMUDJ-RWNLXMDSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	5.63048
PSA	167.98
MR	160.689
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.8666
PM7_Total_Energy_ev	-5967.66879
PM7_Electronic_Energy_ev	-62146.09523
PM7_Dipole_Debye	3.82573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	502.43
PM7_COSMO_Volue_cubic_ang	625.34
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.92224793814433
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-methyl-5-[4-oxo-3-phenyl-5-[2-(3-thienyl)ethynyl]quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#Cc1ccsc1)c2cccc3c2c(=O)n(c(n3)C4CCC(N4c5c(c(nc(n5)N)N)C#N)C)c6ccccc6
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)C#Cc1ccsc1)N
InChI	1/C30H24N8OS/c1-18-10-13-24(37(18)27-22(16-31)26(32)35-30(33)36-27)28-34-23-9-5-6-20(12-11-19-14-15-40-17-19)25(23)29(39)38(28)21-7-3-2-4-8-21/h2-9,14-15,17-18,24H,10,13H2,1H3,(H4,32,33,35,36)/f/h32-33H2
InChI_3D	1S/C30H24N8OS/c1-18-10-13-24(37(18)27-22(16-31)26(32)35-30(33)36-27)28-34-23-9-5-6-20(12-11-19-14-15-40-17-19)25(23)29(39)38(28)21-7-3-2-4-8-21/h2-9,14-15,17-18,24H,10,13H2,1H3,(H4,32,33,35,36)/t18-,24-/m0/s1
AuxInfo	1/1/N:30,4,5,6,7,8,10,11,9,27,2,1,26,12,13,3,14,29,16,15,20,17,19,28,18,22,21,25,24,23,31,37,38,34,33,32,36,35,39,40/E:(3,4)(7,8)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s4;;d7;s7;s5;d6;;d12;;s1s8;s2s12d14;s3;d15;d9s18;d10s11;d17;s17;;s18;;;s26;s25s26;s27;s29;t3;s21d23;d22s23;s19d25;s20s24s25;s21s28s29;s22;s23;d24;s13s14;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s29;s30;s30;s30;s37;s37;s38;s38;/rC:.8676,-1.4977,0;.8673,-2.4977,0;3.815,4.1089,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;1.6777,-4.0857,0;1.367,-5.0361,0;.0557,-4.0852,0;.8679,-.4977,0;.8669,-3.4977,0;4.6217,4.6999,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;3.0084,3.5179,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;.3667,-5.0404,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;2.1533,-3.9313,0;1.6614,-5.4402,0;-.4197,-3.9304,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5199292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199292.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199292.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199292.sdf