CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194316_p0 (2536919)

Formula C₂₇H₂₈ClN₇O₂S

MW 550.08

InChIKey TZJJYSBXBIRZAH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.75

logP 5.0754

PSA 112.59

MR 154.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.37358

PM7_Total_Energy_ev -6029.21879

PM7_Electronic_Energy_ev -53531.11935

PM7_Dipole_Debye 5.95923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 537.37

PM7_COSMO_Volue_cubic_ang 624.51

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 3.925065646158375

OPENEYE_Name 6-chloro-~{N}-[1-[[1-[4-(4-pyridylsulfonyl)phenyl]azetidin-3-yl]methyl]-4-piperidyl]pyrido[3,4-d]pyrimidin-4-amine

SMILES c1cc(ccc1N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl)S(=O)(=O)c6ccncc6

Canonical_SMILES Clc1ncc2c(c1)c(ncn2)NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)c1ccncc1

InChI 1/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)/f/h33H

InChI_3D 1S/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)

AuxInfo 1/1/N:1,2,3,4,5,6,19,20,8,9,21,22,7,10,27,23,24,11,25,26,14,15,16,12,13,18,17,38,28,29,30,31,34,33,32,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(36,37)/F:m/E:m/CRV:38.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;;;d7;d10s12;s1d2;s3d4;s5d6;s12;s7;;;s19;s20;;;s23s24;s19s20;s25;s8d9;s10d18;d11s13;s11d17;s14s23s24;s21s22s27;s17s26;;;s15s16d35d36;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s34;/rC:-8.0291,9.8725,0;-8.7608,8.2994,0;-8.9405,10.2965,0;-9.6722,8.7233,0;-11.6653,11.5639,0;-12.3971,9.9907,0;-.8736,1.5102,0;-12.5768,11.9878,0;-13.3085,10.4147,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-9.7667,9.724,0;-11.5801,10.5675,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;-5.1548,6.2142,0;-13.403,11.4154,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-10.2517,11.0525,0;-11.0951,9.239,0;-10.6734,10.1458,0;.8646,1.5059,0;-7.6193,10.1591,0;-8.716,7.8014,0;-8.9831,10.7947,0;-10.0807,8.4349,0;-11.2556,11.8505,0;-12.3523,9.4928,0;-.8749,2.0102,0;-12.6194,12.486,0;-13.717,10.1263,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;

Duplicates CHEMBL5194316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p0.sdf

Formula	C₂₇H₂₈ClN₇O₂S
MW	550.08
InChIKey	TZJJYSBXBIRZAH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.75
logP	5.0754
PSA	112.59
MR	154.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.37358
PM7_Total_Energy_ev	-6029.21879
PM7_Electronic_Energy_ev	-53531.11935
PM7_Dipole_Debye	5.95923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	537.37
PM7_COSMO_Volue_cubic_ang	624.51
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	3.925065646158375
OPENEYE_Name	6-chloro-~{N}-[1-[[1-[4-(4-pyridylsulfonyl)phenyl]azetidin-3-yl]methyl]-4-piperidyl]pyrido[3,4-d]pyrimidin-4-amine
SMILES	c1cc(ccc1N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl)S(=O)(=O)c6ccncc6
Canonical_SMILES	Clc1ncc2c(c1)c(ncn2)NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)c1ccncc1
InChI	1/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)/f/h33H
InChI_3D	1S/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)
AuxInfo	1/1/N:1,2,3,4,5,6,19,20,8,9,21,22,7,10,27,23,24,11,25,26,14,15,16,12,13,18,17,38,28,29,30,31,34,33,32,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(36,37)/F:m/E:m/CRV:38.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;;;d7;d10s12;s1d2;s3d4;s5d6;s12;s7;;;s19;s20;;;s23s24;s19s20;s25;s8d9;s10d18;d11s13;s11d17;s14s23s24;s21s22s27;s17s26;;;s15s16d35d36;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s34;/rC:-8.0291,9.8725,0;-8.7608,8.2994,0;-8.9405,10.2965,0;-9.6722,8.7233,0;-11.6653,11.5639,0;-12.3971,9.9907,0;-.8736,1.5102,0;-12.5768,11.9878,0;-13.3085,10.4147,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-9.7667,9.724,0;-11.5801,10.5675,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;-5.1548,6.2142,0;-13.403,11.4154,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-10.2517,11.0525,0;-11.0951,9.239,0;-10.6734,10.1458,0;.8646,1.5059,0;-7.6193,10.1591,0;-8.716,7.8014,0;-8.9831,10.7947,0;-10.0807,8.4349,0;-11.2556,11.8505,0;-12.3523,9.4928,0;-.8749,2.0102,0;-12.6194,12.486,0;-13.717,10.1263,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;
Duplicates	CHEMBL5194316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p0.sdf