CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188819 (2530814)

Formula C₂₉H₂₇N₅O₃S

MW 525.62

InChIKey YXKJHHBKMVSLRK-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

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 1

XLogP3 0

XLogP 4.85

logP 5.5384

PSA 130.45

MR 150.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.55038

PM7_Total_Energy_ev -5918.97092

PM7_Electronic_Energy_ev -53774.89004

PM7_Dipole_Debye 3.33756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 521.37

PM7_COSMO_Volue_cubic_ang 613.41

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.9246606889890536

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

SMILES c1ccc(cc1)Cn2c(=O)c3cc(ccc3nc2SCc4ccccc4)OCCCOc5ccnc(n5)N

Canonical_SMILES Nc1nccc(n1)OCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccccc1

InChI 1/C29H27N5O3S/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/h1-6,8-15,18H,7,16-17,19-20H2,(H2,30,31,33)/f/h30H2

InChI_3D 1S/C29H27N5O3S/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/h1-6,8-15,18H,7,16-17,19-20H2,(H2,30,31,33)

AuxInfo 1/1/N:1,2,3,4,5,6,27,7,8,9,10,12,11,13,15,28,29,14,25,26,17,18,20,16,19,21,23,22,24,34,30,32,31,33,35,36,37,38/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d13;s14;d7s8;d9s10;s11d16;s12d14;s13;;s16;;s17;s18;;s27;s27;s15d22;d21s22;s19d24;s23s24s25;s22;d23;s20s28;s21s29;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;/rC:6.9478,-2.0032,0;4.3381,5.5186,0;6.0831,-2.5056,0;6.9507,-1.0031,0;5.2058,5.0213,0;3.4708,5.0208,0;5.2126,-2.003,0;6.0802,-.5005,0;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;5.2068,-.9978,0;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;4.3408,-.4978,0;4.3391,2.5082,0;-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;7.3808,-2.2532,0;4.338,6.0186,0;6.0838,-3.0056,0;7.3841,-.7538,0;5.6383,5.2721,0;3.038,5.2713,0;4.7803,-2.2542,0;6.0818,-.0005,0;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;4.0908,-.9308,0;4.5908,-.0648,0;4.8391,2.5083,0;3.8391,2.508,0;-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 CHEMBL5188819

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188819.sdf

Formula	C₂₉H₂₇N₅O₃S
MW	525.62
InChIKey	YXKJHHBKMVSLRK-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
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	1
XLogP3	0
XLogP	4.85
logP	5.5384
PSA	130.45
MR	150.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.55038
PM7_Total_Energy_ev	-5918.97092
PM7_Electronic_Energy_ev	-53774.89004
PM7_Dipole_Debye	3.33756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	521.37
PM7_COSMO_Volue_cubic_ang	613.41
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.9246606889890536
OPENEYE_Name	6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-3-benzyl-2-benzylsulfanyl-quinazolin-4-one
SMILES	c1ccc(cc1)Cn2c(=O)c3cc(ccc3nc2SCc4ccccc4)OCCCOc5ccnc(n5)N
Canonical_SMILES	Nc1nccc(n1)OCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccccc1
InChI	1/C29H27N5O3S/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/h1-6,8-15,18H,7,16-17,19-20H2,(H2,30,31,33)/f/h30H2
InChI_3D	1S/C29H27N5O3S/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/h1-6,8-15,18H,7,16-17,19-20H2,(H2,30,31,33)
AuxInfo	1/1/N:1,2,3,4,5,6,27,7,8,9,10,12,11,13,15,28,29,14,25,26,17,18,20,16,19,21,23,22,24,34,30,32,31,33,35,36,37,38/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d13;s14;d7s8;d9s10;s11d16;s12d14;s13;;s16;;s17;s18;;s27;s27;s15d22;d21s22;s19d24;s23s24s25;s22;d23;s20s28;s21s29;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;s34;/rC:6.9478,-2.0032,0;4.3381,5.5186,0;6.0831,-2.5056,0;6.9507,-1.0031,0;5.2058,5.0213,0;3.4708,5.0208,0;5.2126,-2.003,0;6.0802,-.5005,0;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;5.2068,-.9978,0;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;4.3408,-.4978,0;4.3391,2.5082,0;-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;7.3808,-2.2532,0;4.338,6.0186,0;6.0838,-3.0056,0;7.3841,-.7538,0;5.6383,5.2721,0;3.038,5.2713,0;4.7803,-2.2542,0;6.0818,-.0005,0;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;4.0908,-.9308,0;4.5908,-.0648,0;4.8391,2.5083,0;3.8391,2.508,0;-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	CHEMBL5188819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188819.sdf