CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193021 (2535475)

Formula C₂₁H₂₄BrN₅O

MW 442.36

InChIKey OZWUJTSVDIXXNS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.5518

PSA 63.17

MR 119.292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.33563

PM7_Total_Energy_ev -4350.68235

PM7_Electronic_Energy_ev -37277.16253

PM7_Dipole_Debye 5.20328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 411.6

PM7_COSMO_Volue_cubic_ang 471.09

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.1246816438356166

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

SMILES c1cc(c(c(c1)Br)C)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4

Canonical_SMILES C[C@H](c1cccc(c1C)Br)Nc1nnc(c2c1cc(nc2)N1CCOCC1)C

InChI 1/C21H24BrN5O/c1-13-16(5-4-6-19(13)22)14(2)24-21-17-11-20(27-7-9-28-10-8-27)23-12-18(17)15(3)25-26-21/h4-6,11-12,14H,7-10H2,1-3H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H24BrN5O/c1-13-16(5-4-6-19(13)22)14(2)24-21-17-11-20(27-7-9-28-10-8-27)23-12-18(17)15(3)25-26-21/h4-6,11-12,14H,7-10H2,1-3H3,(H,24,26)/t14-/m1/s1

AuxInfo 1/1/N:18,20,19,1,2,3,14,15,16,17,4,5,9,21,11,8,6,7,10,12,13,28,22,26,23,24,25,27/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5s6;s2;d8;d3s9;s7;s4;s6;;;s14;s15;s9;s11;;s8s20;s5d12;d11;d13s23;s12s14s15;s13s21;s16s17;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;/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;-4.0993,6.1466,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;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;-4.1,6.6466,0;-4.0985,5.6466,0;-4.5993,6.1459,0;-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;-3.9059,4.0113,0;-2.1739,3.5113,0;

Duplicates CHEMBL5193021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193021.sdf

Formula	C₂₁H₂₄BrN₅O
MW	442.36
InChIKey	OZWUJTSVDIXXNS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.5518
PSA	63.17
MR	119.292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.33563
PM7_Total_Energy_ev	-4350.68235
PM7_Electronic_Energy_ev	-37277.16253
PM7_Dipole_Debye	5.20328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	411.6
PM7_COSMO_Volue_cubic_ang	471.09
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.1246816438356166
OPENEYE_Name	~{N}-[(1~{R})-1-(3-bromo-2-methyl-phenyl)ethyl]-4-methyl-7-morpholino-pyrido[3,4-d]pyridazin-1-amine
SMILES	c1cc(c(c(c1)Br)C)C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4
Canonical_SMILES	C[C@H](c1cccc(c1C)Br)Nc1nnc(c2c1cc(nc2)N1CCOCC1)C
InChI	1/C21H24BrN5O/c1-13-16(5-4-6-19(13)22)14(2)24-21-17-11-20(27-7-9-28-10-8-27)23-12-18(17)15(3)25-26-21/h4-6,11-12,14H,7-10H2,1-3H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H24BrN5O/c1-13-16(5-4-6-19(13)22)14(2)24-21-17-11-20(27-7-9-28-10-8-27)23-12-18(17)15(3)25-26-21/h4-6,11-12,14H,7-10H2,1-3H3,(H,24,26)/t14-/m1/s1
AuxInfo	1/1/N:18,20,19,1,2,3,14,15,16,17,4,5,9,21,11,8,6,7,10,12,13,28,22,26,23,24,25,27/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5s6;s2;d8;d3s9;s7;s4;s6;;;s14;s15;s9;s11;;s8s20;s5d12;d11;d13s23;s12s14s15;s13s21;s16s17;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;/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;-4.0993,6.1466,0;-2.6072,-1.5,0;-3.9729,2.8953,0;-3.4729,3.7613,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;.8646,1.5059,0;-2.6069,3.2613,0;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;-4.1,6.6466,0;-4.0985,5.6466,0;-4.5993,6.1459,0;-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;-3.9059,4.0113,0;-2.1739,3.5113,0;
Duplicates	CHEMBL5193021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193021.sdf