CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198950 (2541902)

Formula C₂₂H₂₇N₅O₃S

MW 441.55

InChIKey PIEKGDZPZNXAAB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 4.2736

PSA 105.69

MR 124.686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.4674

PM7_Total_Energy_ev -5058.90724

PM7_Electronic_Energy_ev -44947.94036

PM7_Dipole_Debye 2.50206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 437.91

PM7_COSMO_Volue_cubic_ang 506.64

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 3.105618424676398

OPENEYE_Name 4-methyl-~{N}-[(1~{R})-1-(2-methyl-3-methylsulfonyl-phenyl)ethyl]-7-morpholino-pyrido[3,4-d]pyridazin-1-amine

SMILES c1cc(c(c(c1)S(=O)(=O)C)C)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4

Canonical_SMILES C[C@H](c1cccc(c1C)S(=O)(=O)C)Nc1nnc(c2c1cc(nc2)N1CCOCC1)C

InChI 1/C22H27N5O3S/c1-14-17(6-5-7-20(14)31(4,28)29)15(2)24-22-18-12-21(27-8-10-30-11-9-27)23-13-19(18)16(3)25-26-22/h5-7,12-13,15H,8-11H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H27N5O3S/c1-14-17(6-5-7-20(14)31(4,28)29)15(2)24-22-18-12-21(27-8-10-30-11-9-27)23-13-19(18)16(3)25-26-22/h5-7,12-13,15H,8-11H2,1-4H3,(H,24,26)/t15-/m1/s1

AuxInfo 1/1/N:18,20,19,21,1,2,3,14,15,16,17,4,5,9,22,11,8,6,7,10,12,13,23,27,24,25,26,28,29,30,31/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5s6;s2;d8;d3s9;s7;s4;s6;;;s14;s15;s9;s11;;;s8s20;s5d12;d11;d13s24;s12s14s15;s13s22;;;s16s17;s10s21d28d29;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;/rC:-1.0941,6.1422,0;-1.5979,5.2783,0;-1.5955,7.0134,0;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.5979,5.2768,0;-3.0993,6.1481,0;-2.6006,7.0208,0;-2.6069,-.5,0;-.0013,1.0057,0;-2.6069,1.5113,0;.8614,2.506,0;1.7293,1.0036,0;1.7318,3.0088,0;2.5997,1.5065,0;-4.8493,6.1455,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.5981,8.7543,0;-3.4729,3.7613,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;-3.9661,7.3888,0;-2.2326,8.3863,0;2.6054,2.5116,0;-3.0993,7.8876,0;-.5941,6.1407,0;-1.3485,4.8449,0;-1.3435,7.4453,0;-.8749,2.0102,0;-.8711,-1.0011,0;.3692,2.4181,0;.6898,2.9756,0;2.0505,.6204,0;1.4073,.6212,0;1.4096,3.3911,0;2.0516,3.3932,0;3.0924,1.5915,0;2.7699,1.0363,0;-4.85,6.6455,0;-4.8485,5.6455,0;-5.3493,6.1447,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.6074,-2,0;-3.5399,2.6453,0;-4.2229,2.4623,0;-4.4059,3.1453,0;-4.0314,8.5049,0;-3.1647,9.0037,0;-3.8474,9.1877,0;-3.9059,4.0113,0;-2.1739,3.5113,0;

Duplicates CHEMBL5198950

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198950.sdf

Formula	C₂₂H₂₇N₅O₃S
MW	441.55
InChIKey	PIEKGDZPZNXAAB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	4.2736
PSA	105.69
MR	124.686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.4674
PM7_Total_Energy_ev	-5058.90724
PM7_Electronic_Energy_ev	-44947.94036
PM7_Dipole_Debye	2.50206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	437.91
PM7_COSMO_Volue_cubic_ang	506.64
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	3.105618424676398
OPENEYE_Name	4-methyl-~{N}-[(1~{R})-1-(2-methyl-3-methylsulfonyl-phenyl)ethyl]-7-morpholino-pyrido[3,4-d]pyridazin-1-amine
SMILES	c1cc(c(c(c1)S(=O)(=O)C)C)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4
Canonical_SMILES	C[C@H](c1cccc(c1C)S(=O)(=O)C)Nc1nnc(c2c1cc(nc2)N1CCOCC1)C
InChI	1/C22H27N5O3S/c1-14-17(6-5-7-20(14)31(4,28)29)15(2)24-22-18-12-21(27-8-10-30-11-9-27)23-13-19(18)16(3)25-26-22/h5-7,12-13,15H,8-11H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H27N5O3S/c1-14-17(6-5-7-20(14)31(4,28)29)15(2)24-22-18-12-21(27-8-10-30-11-9-27)23-13-19(18)16(3)25-26-22/h5-7,12-13,15H,8-11H2,1-4H3,(H,24,26)/t15-/m1/s1
AuxInfo	1/1/N:18,20,19,21,1,2,3,14,15,16,17,4,5,9,22,11,8,6,7,10,12,13,23,27,24,25,26,28,29,30,31/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5s6;s2;d8;d3s9;s7;s4;s6;;;s14;s15;s9;s11;;;s8s20;s5d12;d11;d13s24;s12s14s15;s13s22;;;s16s17;s10s21d28d29;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;/rC:-1.0941,6.1422,0;-1.5979,5.2783,0;-1.5955,7.0134,0;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.5979,5.2768,0;-3.0993,6.1481,0;-2.6006,7.0208,0;-2.6069,-.5,0;-.0013,1.0057,0;-2.6069,1.5113,0;.8614,2.506,0;1.7293,1.0036,0;1.7318,3.0088,0;2.5997,1.5065,0;-4.8493,6.1455,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.5981,8.7543,0;-3.4729,3.7613,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;-3.9661,7.3888,0;-2.2326,8.3863,0;2.6054,2.5116,0;-3.0993,7.8876,0;-.5941,6.1407,0;-1.3485,4.8449,0;-1.3435,7.4453,0;-.8749,2.0102,0;-.8711,-1.0011,0;.3692,2.4181,0;.6898,2.9756,0;2.0505,.6204,0;1.4073,.6212,0;1.4096,3.3911,0;2.0516,3.3932,0;3.0924,1.5915,0;2.7699,1.0363,0;-4.85,6.6455,0;-4.8485,5.6455,0;-5.3493,6.1447,0;-2.1072,-1.5002,0;-3.1072,-1.4998,0;-2.6074,-2,0;-3.5399,2.6453,0;-4.2229,2.4623,0;-4.4059,3.1453,0;-4.0314,8.5049,0;-3.1647,9.0037,0;-3.8474,9.1877,0;-3.9059,4.0113,0;-2.1739,3.5113,0;
Duplicates	CHEMBL5198950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198950.sdf