CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197371 (2540239)

Formula C₂₉H₃₃N₅O₃S

MW 531.67

InChIKey FNMPYUWHNZORFU-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.41

logP 6.0704

PSA 130.45

MR 152.314

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.3176

PM7_Total_Energy_ev -6001.0807

PM7_Electronic_Energy_ev -54883.72463

PM7_Dipole_Debye 4.09604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 553.67

PM7_COSMO_Volue_cubic_ang 632.19

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.7343825694533352

OPENEYE_Name 6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-2-benzylsulfanyl-3-(cyclohexylmethyl)quinazolin-4-one

SMILES c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2CC4CCCCC4)OCCCOc5ccnc(n5)N

Canonical_SMILES Nc1nccc(n1)OCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)CC1CCCCC1

InChI 1/C29H33N5O3S/c30-28-31-15-14-26(33-28)37-17-7-16-36-23-12-13-25-24(18-23)27(35)34(19-21-8-3-1-4-9-21)29(32-25)38-20-22-10-5-2-6-11-22/h2,5-6,10-15,18,21H,1,3-4,7-9,16-17,19-20H2,(H2,30,31,33)/f/h30H2

InChI_3D 1S/C29H33N5O3S/c30-28-31-15-14-26(33-28)37-17-7-16-36-23-12-13-25-24(18-23)27(35)34(19-21-8-3-1-4-9-21)29(32-25)38-20-22-10-5-2-6-11-22/h2,5-6,10-15,18,21H,1,3-4,7-9,16-17,19-20H2,(H2,30,31,33)

AuxInfo 1/1/N:19,1,20,21,2,3,27,22,23,4,5,7,6,8,10,28,29,9,26,25,24,12,14,11,13,15,17,16,18,34,30,32,31,33,35,36,37,38/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s9;d4s5;s6d11;s7d9;s8;;s11;;;s19;s19;s20;s21;s22s23;s12;s24;;s27;s27;s10d16;d15s16;s13d18;s17s18s26;s16;d17;s14s28;s15s29;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;0,1.0056,0;-6.063,1.4935,0;.8679,-.4977,0;-6.9327,.9897,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;-5.1976,.9924,0;-6.0631,-.5114,0;2.6038,-.4989,0;3.4735,1.0079,0;6.54,-3.2634,0;5.555,-3.0906,0;7.1866,-2.5006,0;5.2132,-2.1454,0;6.8447,-1.5553,0;5.8563,-1.3729,0;4.3391,2.5082,0;4.3408,-.4978,0;-2.5988,.4962,0;-1.732,-.0025,0;-3.4656,.9949,0;-6.937,-.0153,0;-5.1934,-.0076,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0587,-1.5114,0;2.6037,-1.4989,0;-.8653,-.5013,0;-4.3323,1.4937,0;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.4337,1.2543,0;-6.063,1.9935,0;.8677,-.9977,0;-7.3653,1.2403,0;6.9723,-3.5147,0;6.3685,-3.7331,0;5.555,-3.5906,0;5.0625,-3.1769,0;7.6204,-2.2519,0;7.5065,-2.8849,0;4.7801,-2.3953,0;4.891,-1.7629,0;6.8477,-1.0553,0;7.3375,-1.4704,0;6.0292,-.9037,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-2.3494,.9296,0;-2.8482,.0628,0;-1.9814,-.4359,0;-1.4827,.4308,0;-3.2162,1.4283,0;-3.7149,.5616,0;-6.4907,-1.7633,0;-5.6246,-1.7595,0;

Duplicates CHEMBL5197371

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197371.sdf

Formula	C₂₉H₃₃N₅O₃S
MW	531.67
InChIKey	FNMPYUWHNZORFU-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.41
logP	6.0704
PSA	130.45
MR	152.314
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.3176
PM7_Total_Energy_ev	-6001.0807
PM7_Electronic_Energy_ev	-54883.72463
PM7_Dipole_Debye	4.09604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	553.67
PM7_COSMO_Volue_cubic_ang	632.19
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.7343825694533352
OPENEYE_Name	6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-2-benzylsulfanyl-3-(cyclohexylmethyl)quinazolin-4-one
SMILES	c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2CC4CCCCC4)OCCCOc5ccnc(n5)N
Canonical_SMILES	Nc1nccc(n1)OCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)CC1CCCCC1
InChI	1/C29H33N5O3S/c30-28-31-15-14-26(33-28)37-17-7-16-36-23-12-13-25-24(18-23)27(35)34(19-21-8-3-1-4-9-21)29(32-25)38-20-22-10-5-2-6-11-22/h2,5-6,10-15,18,21H,1,3-4,7-9,16-17,19-20H2,(H2,30,31,33)/f/h30H2
InChI_3D	1S/C29H33N5O3S/c30-28-31-15-14-26(33-28)37-17-7-16-36-23-12-13-25-24(18-23)27(35)34(19-21-8-3-1-4-9-21)29(32-25)38-20-22-10-5-2-6-11-22/h2,5-6,10-15,18,21H,1,3-4,7-9,16-17,19-20H2,(H2,30,31,33)
AuxInfo	1/1/N:19,1,20,21,2,3,27,22,23,4,5,7,6,8,10,28,29,9,26,25,24,12,14,11,13,15,17,16,18,34,30,32,31,33,35,36,37,38/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s9;d4s5;s6d11;s7d9;s8;;s11;;;s19;s19;s20;s21;s22s23;s12;s24;;s27;s27;s10d16;d15s16;s13d18;s17s18s26;s16;d17;s14s28;s15s29;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;0,1.0056,0;-6.063,1.4935,0;.8679,-.4977,0;-6.9327,.9897,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;-5.1976,.9924,0;-6.0631,-.5114,0;2.6038,-.4989,0;3.4735,1.0079,0;6.54,-3.2634,0;5.555,-3.0906,0;7.1866,-2.5006,0;5.2132,-2.1454,0;6.8447,-1.5553,0;5.8563,-1.3729,0;4.3391,2.5082,0;4.3408,-.4978,0;-2.5988,.4962,0;-1.732,-.0025,0;-3.4656,.9949,0;-6.937,-.0153,0;-5.1934,-.0076,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0587,-1.5114,0;2.6037,-1.4989,0;-.8653,-.5013,0;-4.3323,1.4937,0;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.4337,1.2543,0;-6.063,1.9935,0;.8677,-.9977,0;-7.3653,1.2403,0;6.9723,-3.5147,0;6.3685,-3.7331,0;5.555,-3.5906,0;5.0625,-3.1769,0;7.6204,-2.2519,0;7.5065,-2.8849,0;4.7801,-2.3953,0;4.891,-1.7629,0;6.8477,-1.0553,0;7.3375,-1.4704,0;6.0292,-.9037,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-2.3494,.9296,0;-2.8482,.0628,0;-1.9814,-.4359,0;-1.4827,.4308,0;-3.2162,1.4283,0;-3.7149,.5616,0;-6.4907,-1.7633,0;-5.6246,-1.7595,0;
Duplicates	CHEMBL5197371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197371.sdf