CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187244 (2529140)

Formula C₂₈H₂₇N₅O₄S

MW 529.61

InChIKey SGYWROVNZJXTPO-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 6

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 4.24

logP 5.5215

PSA 143.59

MR 147.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.94439

PM7_Total_Energy_ev -6090.78283

PM7_Electronic_Energy_ev -53097.82106

PM7_Dipole_Debye 2.23202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 533.16

PM7_COSMO_Volue_cubic_ang 614.13

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.9098273648212674

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

SMILES c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCCOc5ccnc(n5)N

Canonical_SMILES Nc1nccc(n1)OCCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1

InChI 1/C28H27N5O4S/c29-27-30-13-12-25(32-27)37-15-5-4-14-35-21-10-11-24-23(17-21)26(34)33(18-22-9-6-16-36-22)28(31-24)38-19-20-7-2-1-3-8-20/h1-3,6-13,16-17H,4-5,14-15,18-19H2,(H2,29,30,32)/f/h29H2

InChI_3D 1S/C28H27N5O4S/c29-27-30-13-12-25(32-27)37-15-5-4-14-35-21-10-11-24-23(17-21)26(34)33(18-22-9-6-16-36-22)28(31-24)38-19-20-7-2-1-3-8-20/h1-3,6-13,16-17H,4-5,14-15,18-19H2,(H2,29,30,32)

AuxInfo 1/1/N:1,2,3,25,26,4,5,6,9,8,7,10,12,27,28,13,11,24,23,15,17,18,14,16,19,21,20,22,33,29,31,30,32,34,36,35,37,38/E:(2,3)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;;d10;d4;s11;d5s6;s7d14;s8d11;d9;s10;;s14;;s15;s18;;s25;s25;s26;s12d20;d19s20;s16d22;s21s22s24;s20;d21;s13s18;s17s27;s19s28;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;/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;-6.9297,1.9922,0;.8679,-.4977,0;-7.7994,1.4884,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;-6.0644,1.4911,0;-6.9298,-.0127,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;-4.3323,1.4937,0;-7.8038,.4835,0;-6.0601,.4911,0;2.6012,1.5123,0;3.4748,.0023,0;-6.9255,-1.0127,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-.8653,-.5013,0;-5.1991,1.9924,0;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;-6.9298,2.4922,0;.8677,-.9977,0;-8.2321,1.739,0;6.4964,-2.6566,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5616,0;-1.9814,-.4359,0;-1.4827,.4308,0;-4.083,1.927,0;-4.5817,1.0603,0;-7.3574,-1.2646,0;-6.4914,-1.2608,0;

Duplicates CHEMBL5187244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187244.sdf

Formula	C₂₈H₂₇N₅O₄S
MW	529.61
InChIKey	SGYWROVNZJXTPO-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	6
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	4.24
logP	5.5215
PSA	143.59
MR	147.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.94439
PM7_Total_Energy_ev	-6090.78283
PM7_Electronic_Energy_ev	-53097.82106
PM7_Dipole_Debye	2.23202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	533.16
PM7_COSMO_Volue_cubic_ang	614.13
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.9098273648212674
OPENEYE_Name	6-[4-(2-aminopyrimidin-4-yl)oxybutoxy]-2-benzylsulfanyl-3-(2-furylmethyl)quinazolin-4-one
SMILES	c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCCOc5ccnc(n5)N
Canonical_SMILES	Nc1nccc(n1)OCCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1
InChI	1/C28H27N5O4S/c29-27-30-13-12-25(32-27)37-15-5-4-14-35-21-10-11-24-23(17-21)26(34)33(18-22-9-6-16-36-22)28(31-24)38-19-20-7-2-1-3-8-20/h1-3,6-13,16-17H,4-5,14-15,18-19H2,(H2,29,30,32)/f/h29H2
InChI_3D	1S/C28H27N5O4S/c29-27-30-13-12-25(32-27)37-15-5-4-14-35-21-10-11-24-23(17-21)26(34)33(18-22-9-6-16-36-22)28(31-24)38-19-20-7-2-1-3-8-20/h1-3,6-13,16-17H,4-5,14-15,18-19H2,(H2,29,30,32)
AuxInfo	1/1/N:1,2,3,25,26,4,5,6,9,8,7,10,12,27,28,13,11,24,23,15,17,18,14,16,19,21,20,22,33,29,31,30,32,34,36,35,37,38/E:(2,3)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;;d10;d4;s11;d5s6;s7d14;s8d11;d9;s10;;s14;;s15;s18;;s25;s25;s26;s12d20;d19s20;s16d22;s21s22s24;s20;d21;s13s18;s17s27;s19s28;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s33;/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;-6.9297,1.9922,0;.8679,-.4977,0;-7.7994,1.4884,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;-6.0644,1.4911,0;-6.9298,-.0127,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;-4.3323,1.4937,0;-7.8038,.4835,0;-6.0601,.4911,0;2.6012,1.5123,0;3.4748,.0023,0;-6.9255,-1.0127,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-.8653,-.5013,0;-5.1991,1.9924,0;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;-6.9298,2.4922,0;.8677,-.9977,0;-8.2321,1.739,0;6.4964,-2.6566,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5616,0;-1.9814,-.4359,0;-1.4827,.4308,0;-4.083,1.927,0;-4.5817,1.0603,0;-7.3574,-1.2646,0;-6.4914,-1.2608,0;
Duplicates	CHEMBL5187244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187244.sdf