CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189433 (2531503)

Formula C₂₅H₂₄N₆O₄S

MW 504.56

InChIKey SYKARZLFOGJFNX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.49

logP 4.158

PSA 138.02

MR 145.523

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.7489

PM7_Total_Energy_ev -5867.68597

PM7_Electronic_Energy_ev -52365.0529

PM7_Dipole_Debye 4.21976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 494.82

PM7_COSMO_Volue_cubic_ang 572.33

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 3.403943297177027

OPENEYE_Name [4-(1,3-benzothiazol-5-ylamino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-enoyl-piperazine-1-carboxylate

SMILES c1cc2c(cc1Nc3c4cc(c(cc4ncn3)OC)OC(=O)N5CCN(CC5C)C(=O)C=C)ncs2

Canonical_SMILES C=CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc2c(c1)ncs2

InChI 1/C25H24N6O4S/c1-4-23(32)30-7-8-31(15(2)12-30)25(33)35-21-10-17-18(11-20(21)34-3)26-13-27-24(17)29-16-5-6-22-19(9-16)28-14-36-22/h4-6,9-11,13-15H,1,7-8,12H2,2-3H3,(H,26,27,29)/f/h29H

InChI_3D 1S/C25H24N6O4S/c1-4-23(32)30-7-8-31(15(2)12-30)25(33)35-21-10-17-18(11-20(21)34-3)26-13-27-24(17)29-16-5-6-22-19(9-16)28-14-36-22/h4-6,9-11,13-15H,1,7-8,12H2,2-3H3,(H,26,27,29)/t15-/m1/s1

AuxInfo 1/1/N:16,24,25,17,1,2,20,21,4,3,5,22,6,7,23,11,8,10,9,13,12,14,18,15,19,26,27,28,31,29,30,32,33,35,34,36/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d5s8;s1d4;s3;s5d12;s2d9;s8;;d16;s17;;;s20;;s22;s23;;d6s10;s6d15;d7s9;s18s20s22;s19s21s23;s11s15;d18;d19;s12s19;s13s25;s7s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s31;/rC:4.3415,-1.4974,0;5.2147,-1.9964,0;.8679,-.4977,0;3.4711,-2.9996,0;.8679,1.5135,0;3.4735,1.0079,0;5.5437,-4.5966,0;1.7371,0,0;4.3344,-3.5043,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2072,-3.0021,0;2.6038,-.4989,0;-6.7148,-3.8899,0;-5.8496,-3.3887,0;-4.9828,-3.8874,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-2.6133,-1.1129,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.5422,-4.4897,0;-4.1175,-3.3861,0;-2.3781,-2.3785,0;2.6037,-1.4989,0;-4.9813,-4.8874,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;5.9545,-3.6772,0;4.3408,-.9974,0;5.6481,-1.7471,0;.8677,-.9977,0;3.0376,-3.2487,0;.8679,2.0135,0;3.9064,1.258,0;5.793,-5.0299,0;-7.1482,-3.6406,0;-6.7141,-4.3899,0;-5.8503,-2.8887,0;-3.5737,-4.2702,0;-2.9305,-4.2701,0;-2.2116,-3.8534,0;-1.8898,-3.2978,0;-4.2939,-1.9167,0;-4.6138,-2.4746,0;-3.5747,-1.5004,0;-2.2286,-1.4322,0;-2.998,-.7935,0;-2.294,-.7281,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;

Duplicates CHEMBL5189433

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189433.sdf

Formula	C₂₅H₂₄N₆O₄S
MW	504.56
InChIKey	SYKARZLFOGJFNX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.49
logP	4.158
PSA	138.02
MR	145.523
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.7489
PM7_Total_Energy_ev	-5867.68597
PM7_Electronic_Energy_ev	-52365.0529
PM7_Dipole_Debye	4.21976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	494.82
PM7_COSMO_Volue_cubic_ang	572.33
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	3.403943297177027
OPENEYE_Name	[4-(1,3-benzothiazol-5-ylamino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-enoyl-piperazine-1-carboxylate
SMILES	c1cc2c(cc1Nc3c4cc(c(cc4ncn3)OC)OC(=O)N5CCN(CC5C)C(=O)C=C)ncs2
Canonical_SMILES	C=CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc2c(c1)ncs2
InChI	1/C25H24N6O4S/c1-4-23(32)30-7-8-31(15(2)12-30)25(33)35-21-10-17-18(11-20(21)34-3)26-13-27-24(17)29-16-5-6-22-19(9-16)28-14-36-22/h4-6,9-11,13-15H,1,7-8,12H2,2-3H3,(H,26,27,29)/f/h29H
InChI_3D	1S/C25H24N6O4S/c1-4-23(32)30-7-8-31(15(2)12-30)25(33)35-21-10-17-18(11-20(21)34-3)26-13-27-24(17)29-16-5-6-22-19(9-16)28-14-36-22/h4-6,9-11,13-15H,1,7-8,12H2,2-3H3,(H,26,27,29)/t15-/m1/s1
AuxInfo	1/1/N:16,24,25,17,1,2,20,21,4,3,5,22,6,7,23,11,8,10,9,13,12,14,18,15,19,26,27,28,31,29,30,32,33,35,34,36/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d5s8;s1d4;s3;s5d12;s2d9;s8;;d16;s17;;;s20;;s22;s23;;d6s10;s6d15;d7s9;s18s20s22;s19s21s23;s11s15;d18;d19;s12s19;s13s25;s7s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s31;/rC:4.3415,-1.4974,0;5.2147,-1.9964,0;.8679,-.4977,0;3.4711,-2.9996,0;.8679,1.5135,0;3.4735,1.0079,0;5.5437,-4.5966,0;1.7371,0,0;4.3344,-3.5043,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2072,-3.0021,0;2.6038,-.4989,0;-6.7148,-3.8899,0;-5.8496,-3.3887,0;-4.9828,-3.8874,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-2.6133,-1.1129,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.5422,-4.4897,0;-4.1175,-3.3861,0;-2.3781,-2.3785,0;2.6037,-1.4989,0;-4.9813,-4.8874,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;5.9545,-3.6772,0;4.3408,-.9974,0;5.6481,-1.7471,0;.8677,-.9977,0;3.0376,-3.2487,0;.8679,2.0135,0;3.9064,1.258,0;5.793,-5.0299,0;-7.1482,-3.6406,0;-6.7141,-4.3899,0;-5.8503,-2.8887,0;-3.5737,-4.2702,0;-2.9305,-4.2701,0;-2.2116,-3.8534,0;-1.8898,-3.2978,0;-4.2939,-1.9167,0;-4.6138,-2.4746,0;-3.5747,-1.5004,0;-2.2286,-1.4322,0;-2.998,-.7935,0;-2.294,-.7281,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5189433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189433.sdf