CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191653 (2533988)

Formula C₂₈H₂₇N₅O₅S

MW 545.61

InChIKey JOPGVUPFRGTVIQ-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.6

logP 5.14

PSA 152.82

MR 148.831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.87526

PM7_Total_Energy_ev -6385.70351

PM7_Electronic_Energy_ev -61194.43906

PM7_Dipole_Debye 1.95158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 515.85

PM7_COSMO_Volue_cubic_ang 627.96

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.7387066717791413

OPENEYE_Name 6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-3-(2-furylmethyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one

SMILES c1ccc(c(c1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCOc5ccnc(n5)N)OC

Canonical_SMILES COc1ccccc1CSc1nc2ccc(cc2c(=O)n1Cc1ccco1)OCCCOc1ccnc(n1)N

InChI 1/C28H27N5O5S/c1-35-24-8-3-2-6-19(24)18-39-28-31-23-10-9-20(36-14-5-15-38-25-11-12-30-27(29)32-25)16-22(23)26(34)33(28)17-21-7-4-13-37-21/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H2,29,30,32)/f/h29H2

InChI_3D 1S/C28H27N5O5S/c1-35-24-8-3-2-6-19(24)18-39-28-31-23-10-9-20(36-14-5-15-38-25-11-12-30-27(29)32-25)16-22(23)26(34)33(28)17-21-7-4-13-37-21/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H2,29,30,32)

AuxInfo 1/1/N:23,1,2,3,26,4,8,6,7,5,9,11,12,27,28,10,25,24,14,16,18,13,15,17,19,21,20,22,33,29,31,30,32,34,36,37,35,38,39/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;;;d9;d3;s10;d4;s5d13;s7d10;d6s14;d8;s9;;s13;;;s14;s18;;s26;s26;s11d20;d19s20;s15d22;s21s22s25;s20;d21;s12s18;s17s23;s16s27;s19s28;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;/rC:3.4662,5.008,0;4.3292,5.5133,0;6.7933,-1.3348,0;3.4666,4.0079,0;.8679,1.5135,0;5.2013,5.0135,0;0,1.0056,0;6.1222,-.5914,0;-6.063,1.4935,0;.8679,-.4977,0;-6.9327,.9897,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2105,4.0084,0;5.2068,-.9978,0;-5.1976,.9924,0;-6.0631,-.5114,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9426,4.0141,0;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;5.3127,-1.9968,0;6.0782,3.5113,0;-.8653,-.5013,0;-4.3323,1.4937,0;4.3394,1.5082,0;3.0324,5.2565,0;4.3268,6.0133,0;7.2906,-1.2825,0;3.034,3.7571,0;.8679,2.0135,0;5.6328,5.2662,0;-.4337,1.2543,0;6.2261,-.1024,0;-6.063,1.9935,0;.8677,-.9977,0;-7.3653,1.2403,0;6.4964,-2.6566,0;7.194,3.5819,0;6.6912,4.4463,0;7.3748,4.2655,0;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 CHEMBL5191653

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191653.sdf

Formula	C₂₈H₂₇N₅O₅S
MW	545.61
InChIKey	JOPGVUPFRGTVIQ-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.6
logP	5.14
PSA	152.82
MR	148.831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.87526
PM7_Total_Energy_ev	-6385.70351
PM7_Electronic_Energy_ev	-61194.43906
PM7_Dipole_Debye	1.95158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	515.85
PM7_COSMO_Volue_cubic_ang	627.96
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.7387066717791413
OPENEYE_Name	6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-3-(2-furylmethyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILES	c1ccc(c(c1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCOc5ccnc(n5)N)OC
Canonical_SMILES	COc1ccccc1CSc1nc2ccc(cc2c(=O)n1Cc1ccco1)OCCCOc1ccnc(n1)N
InChI	1/C28H27N5O5S/c1-35-24-8-3-2-6-19(24)18-39-28-31-23-10-9-20(36-14-5-15-38-25-11-12-30-27(29)32-25)16-22(23)26(34)33(28)17-21-7-4-13-37-21/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H2,29,30,32)/f/h29H2
InChI_3D	1S/C28H27N5O5S/c1-35-24-8-3-2-6-19(24)18-39-28-31-23-10-9-20(36-14-5-15-38-25-11-12-30-27(29)32-25)16-22(23)26(34)33(28)17-21-7-4-13-37-21/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H2,29,30,32)
AuxInfo	1/1/N:23,1,2,3,26,4,8,6,7,5,9,11,12,27,28,10,25,24,14,16,18,13,15,17,19,21,20,22,33,29,31,30,32,34,36,37,35,38,39/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;;;d9;d3;s10;d4;s5d13;s7d10;d6s14;d8;s9;;s13;;;s14;s18;;s26;s26;s11d20;d19s20;s15d22;s21s22s25;s20;d21;s12s18;s17s23;s16s27;s19s28;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;/rC:3.4662,5.008,0;4.3292,5.5133,0;6.7933,-1.3348,0;3.4666,4.0079,0;.8679,1.5135,0;5.2013,5.0135,0;0,1.0056,0;6.1222,-.5914,0;-6.063,1.4935,0;.8679,-.4977,0;-6.9327,.9897,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2105,4.0084,0;5.2068,-.9978,0;-5.1976,.9924,0;-6.0631,-.5114,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9426,4.0141,0;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;5.3127,-1.9968,0;6.0782,3.5113,0;-.8653,-.5013,0;-4.3323,1.4937,0;4.3394,1.5082,0;3.0324,5.2565,0;4.3268,6.0133,0;7.2906,-1.2825,0;3.034,3.7571,0;.8679,2.0135,0;5.6328,5.2662,0;-.4337,1.2543,0;6.2261,-.1024,0;-6.063,1.9935,0;.8677,-.9977,0;-7.3653,1.2403,0;6.4964,-2.6566,0;7.194,3.5819,0;6.6912,4.4463,0;7.3748,4.2655,0;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	CHEMBL5191653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191653.sdf