CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199226 (2542182)

Formula C₃₅H₃₁N₃O₂S

MW 557.71

InChIKey RRKOLNKHUOGUDR-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.61

logP 8.6643

PSA 84.53

MR 169.99

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.36911

PM7_Total_Energy_ev -6041.51775

PM7_Electronic_Energy_ev -65223.54006

PM7_Dipole_Debye 10.1194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 504.63

PM7_COSMO_Volue_cubic_ang 681.12

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 3.84937941090697

OPENEYE_Name 4-[[4-(~{N}-benzylanilino)quinazolin-2-yl]sulfanylmethyl]-6-~{tert}-butyl-chromen-2-one

SMILES c1ccc(cc1)CN(c2ccccc2)c3c4ccccc4nc(n3)SCc5c6cc(ccc6oc(=O)c5)C(C)(C)C

Canonical_SMILES O=c1cc(CSc2nc3ccccc3c(n2)N(c2ccccc2)Cc2ccccc2)c2c(o1)ccc(c2)C(C)(C)C

InChI 1/C35H31N3O2S/c1-35(2,3)26-18-19-31-29(21-26)25(20-32(39)40-31)23-41-34-36-30-17-11-10-16-28(30)33(37-34)38(27-14-8-5-9-15-27)22-24-12-6-4-7-13-24/h4-21H,22-23H2,1-3H3

InChI_3D 1S/C35H31N3O2S/c1-35(2,3)26-18-19-31-29(21-26)25(20-32(39)40-31)23-41-34-36-30-17-11-10-16-28(30)33(37-34)38(27-14-8-5-9-15-27)22-24-12-6-4-7-13-24/h4-21H,22-23H2,1-3H3

AuxInfo 1/0/N:30,31,32,1,2,4,5,7,8,3,6,10,11,14,15,9,13,12,16,27,17,33,34,20,28,21,23,18,19,22,24,29,25,26,35,36,37,38,39,40,41/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;;s6;s7;d8;d12;;d9;s17;d10s11;s12d17;d13s18;d14s15;s16d19;s18;;;s19d27;s27;;;;s20;s28;s21s30s31s32;s22d26;d25s26;s23s25s33;d29;s24s29;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;/rC:-.8696,-4.2538,0;5.2106,-3.7543,0;;-.005,-4.7564,0;-.8724,-3.2538,0;0,1.0056,0;5.2136,-2.7543,0;4.346,-4.2568,0;.8679,-.4977,0;.8655,-4.2539,0;-.0019,-2.7513,0;8.6752,2.0162,0;.8679,1.5135,0;4.3431,-2.2516,0;3.4755,-3.7541,0;8.6843,1.0104,0;6.9391,2.0109,0;1.7371,0,0;6.9382,1.0109,0;.8715,-3.2488,0;7.8027,2.5163,0;1.7358,1.0056,0;3.4697,-2.749,0;7.8111,.5089,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0707,-.4976,0;6.0717,.5087,0;6.9437,-.9995,0;6.7982,3.5118,0;8.7982,3.5208,0;7.7937,4.5163,0;1.7376,-2.7488,0;5.2056,1.0084,0;7.7982,3.5163,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.9444,-1.9995,0;7.8178,-.4952,0;4.3394,1.5082,0;-1.3026,-4.5038,0;5.6436,-4.0043,0;-.4326,-.2506,0;-.0058,-5.2564,0;-1.3058,-3.0044,0;-.4337,1.2543,0;5.647,-2.5049,0;4.3467,-4.7568,0;.8677,-.9977,0;1.2978,-4.5052,0;-.0033,-2.2513,0;9.1067,2.2688,0;.8679,2.0135,0;4.3446,-1.7516,0;3.0432,-4.0053,0;9.1181,.7619,0;6.5055,2.2598,0;5.6378,-.7477,0;6.8004,3.0118,0;6.7959,4.0118,0;6.2982,3.5096,0;8.7959,4.0208,0;8.8004,3.0208,0;9.2982,3.5231,0;7.2937,4.5141,0;8.2937,4.5186,0;7.7914,5.0163,0;1.9876,-3.1819,0;1.4876,-2.3158,0;4.9557,.5754,0;5.4554,1.4415,0;

Duplicates CHEMBL5199226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199226.sdf

Formula	C₃₅H₃₁N₃O₂S
MW	557.71
InChIKey	RRKOLNKHUOGUDR-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.61
logP	8.6643
PSA	84.53
MR	169.99
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.36911
PM7_Total_Energy_ev	-6041.51775
PM7_Electronic_Energy_ev	-65223.54006
PM7_Dipole_Debye	10.1194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	504.63
PM7_COSMO_Volue_cubic_ang	681.12
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	3.84937941090697
OPENEYE_Name	4-[[4-(~{N}-benzylanilino)quinazolin-2-yl]sulfanylmethyl]-6-~{tert}-butyl-chromen-2-one
SMILES	c1ccc(cc1)CN(c2ccccc2)c3c4ccccc4nc(n3)SCc5c6cc(ccc6oc(=O)c5)C(C)(C)C
Canonical_SMILES	O=c1cc(CSc2nc3ccccc3c(n2)N(c2ccccc2)Cc2ccccc2)c2c(o1)ccc(c2)C(C)(C)C
InChI	1/C35H31N3O2S/c1-35(2,3)26-18-19-31-29(21-26)25(20-32(39)40-31)23-41-34-36-30-17-11-10-16-28(30)33(37-34)38(27-14-8-5-9-15-27)22-24-12-6-4-7-13-24/h4-21H,22-23H2,1-3H3
InChI_3D	1S/C35H31N3O2S/c1-35(2,3)26-18-19-31-29(21-26)25(20-32(39)40-31)23-41-34-36-30-17-11-10-16-28(30)33(37-34)38(27-14-8-5-9-15-27)22-24-12-6-4-7-13-24/h4-21H,22-23H2,1-3H3
AuxInfo	1/0/N:30,31,32,1,2,4,5,7,8,3,6,10,11,14,15,9,13,12,16,27,17,33,34,20,28,21,23,18,19,22,24,29,25,26,35,36,37,38,39,40,41/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;;s6;s7;d8;d12;;d9;s17;d10s11;s12d17;d13s18;d14s15;s16d19;s18;;;s19d27;s27;;;;s20;s28;s21s30s31s32;s22d26;d25s26;s23s25s33;d29;s24s29;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;/rC:-.8696,-4.2538,0;5.2106,-3.7543,0;;-.005,-4.7564,0;-.8724,-3.2538,0;0,1.0056,0;5.2136,-2.7543,0;4.346,-4.2568,0;.8679,-.4977,0;.8655,-4.2539,0;-.0019,-2.7513,0;8.6752,2.0162,0;.8679,1.5135,0;4.3431,-2.2516,0;3.4755,-3.7541,0;8.6843,1.0104,0;6.9391,2.0109,0;1.7371,0,0;6.9382,1.0109,0;.8715,-3.2488,0;7.8027,2.5163,0;1.7358,1.0056,0;3.4697,-2.749,0;7.8111,.5089,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0707,-.4976,0;6.0717,.5087,0;6.9437,-.9995,0;6.7982,3.5118,0;8.7982,3.5208,0;7.7937,4.5163,0;1.7376,-2.7488,0;5.2056,1.0084,0;7.7982,3.5163,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.9444,-1.9995,0;7.8178,-.4952,0;4.3394,1.5082,0;-1.3026,-4.5038,0;5.6436,-4.0043,0;-.4326,-.2506,0;-.0058,-5.2564,0;-1.3058,-3.0044,0;-.4337,1.2543,0;5.647,-2.5049,0;4.3467,-4.7568,0;.8677,-.9977,0;1.2978,-4.5052,0;-.0033,-2.2513,0;9.1067,2.2688,0;.8679,2.0135,0;4.3446,-1.7516,0;3.0432,-4.0053,0;9.1181,.7619,0;6.5055,2.2598,0;5.6378,-.7477,0;6.8004,3.0118,0;6.7959,4.0118,0;6.2982,3.5096,0;8.7959,4.0208,0;8.8004,3.0208,0;9.2982,3.5231,0;7.2937,4.5141,0;8.2937,4.5186,0;7.7914,5.0163,0;1.9876,-3.1819,0;1.4876,-2.3158,0;4.9557,.5754,0;5.4554,1.4415,0;
Duplicates	CHEMBL5199226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199226.sdf