CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198551 (2541475)

Formula C₂₆H₂₃N₅O₄S

MW 501.56

InChIKey VMFAHEUPVBYSNP-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.47

logP 4.7413

PSA 143.59

MR 137.532

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.5113

PM7_Total_Energy_ev -5790.75015

PM7_Electronic_Energy_ev -49904.89346

PM7_Dipole_Debye 4.17933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 492.97

PM7_COSMO_Volue_cubic_ang 570.92

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.8878410382231405

OPENEYE_Name 6-[2-(2-aminopyrimidin-4-yl)oxyethoxy]-2-benzylsulfanyl-3-(2-furylmethyl)quinazolin-4-one

SMILES c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCOc5ccnc(n5)N

Canonical_SMILES Nc1nccc(n1)OCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1

InChI 1/C26H23N5O4S/c27-25-28-11-10-23(30-25)35-14-13-34-19-8-9-22-21(15-19)24(32)31(16-20-7-4-12-33-20)26(29-22)36-17-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H2,27,28,30)/f/h27H2

InChI_3D 1S/C26H23N5O4S/c27-25-28-11-10-23(30-25)35-14-13-34-19-8-9-22-21(15-19)24(32)31(16-20-7-4-12-33-20)26(29-22)36-17-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H2,27,28,30)

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,10,12,13,25,26,11,24,23,15,17,18,14,16,19,21,20,22,31,27,29,28,30,32,33,34,35,36/E:(2,3)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;;d10;d4;s11;d5s6;s7d14;s8d11;d9;s10;;s14;;s15;s18;;s25;s12d20;d19s20;s16d22;s21s22s24;s20;d21;s13s18;s17s25;s19s26;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;6.7933,-1.3348,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;0,1.0056,0;6.1222,-.5914,0;-1.722,-5.0025,0;.8679,-.4977,0;-2.5917,-5.5063,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;-1.7262,-4.0025,0;-3.4613,-4.0052,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;-.8638,-1.5013,0;-.8624,-2.5013,0;-3.4656,-5.0102,0;-2.5916,-3.5014,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3266,-3.504,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-.8653,-.5013,0;-.8609,-3.5013,0;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;7.2906,-1.2825,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.4337,1.2543,0;6.2261,-.1024,0;-1.2882,-5.2513,0;.8677,-.9977,0;-2.5895,-6.0063,0;6.4964,-2.6566,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-4.7599,-3.7534,0;-4.3259,-3.004,0;

Duplicates CHEMBL5198551

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198551.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198551.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198551.sdf

Formula	C₂₆H₂₃N₅O₄S
MW	501.56
InChIKey	VMFAHEUPVBYSNP-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.47
logP	4.7413
PSA	143.59
MR	137.532
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.5113
PM7_Total_Energy_ev	-5790.75015
PM7_Electronic_Energy_ev	-49904.89346
PM7_Dipole_Debye	4.17933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	492.97
PM7_COSMO_Volue_cubic_ang	570.92
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.8878410382231405
OPENEYE_Name	6-[2-(2-aminopyrimidin-4-yl)oxyethoxy]-2-benzylsulfanyl-3-(2-furylmethyl)quinazolin-4-one
SMILES	c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCOc5ccnc(n5)N
Canonical_SMILES	Nc1nccc(n1)OCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1
InChI	1/C26H23N5O4S/c27-25-28-11-10-23(30-25)35-14-13-34-19-8-9-22-21(15-19)24(32)31(16-20-7-4-12-33-20)26(29-22)36-17-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H2,27,28,30)/f/h27H2
InChI_3D	1S/C26H23N5O4S/c27-25-28-11-10-23(30-25)35-14-13-34-19-8-9-22-21(15-19)24(32)31(16-20-7-4-12-33-20)26(29-22)36-17-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H2,27,28,30)
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,10,12,13,25,26,11,24,23,15,17,18,14,16,19,21,20,22,31,27,29,28,30,32,33,34,35,36/E:(2,3)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;;d10;d4;s11;d5s6;s7d14;s8d11;d9;s10;;s14;;s15;s18;;s25;s12d20;d19s20;s16d22;s21s22s24;s20;d21;s13s18;s17s25;s19s26;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;6.7933,-1.3348,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;0,1.0056,0;6.1222,-.5914,0;-1.722,-5.0025,0;.8679,-.4977,0;-2.5917,-5.5063,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;-1.7262,-4.0025,0;-3.4613,-4.0052,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;-.8638,-1.5013,0;-.8624,-2.5013,0;-3.4656,-5.0102,0;-2.5916,-3.5014,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3266,-3.504,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-.8653,-.5013,0;-.8609,-3.5013,0;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;7.2906,-1.2825,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.4337,1.2543,0;6.2261,-.1024,0;-1.2882,-5.2513,0;.8677,-.9977,0;-2.5895,-6.0063,0;6.4964,-2.6566,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-4.7599,-3.7534,0;-4.3259,-3.004,0;
Duplicates	CHEMBL5198551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198551.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198551.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198551.sdf