CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105784_p0 (6021)

Formula C₂₆H₃₂BrClN₄O₂

MW 547.92

InChIKey KHXJCLMSOWKPMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 5.8991

PSA 71.16

MR 150.124

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.44572

PM7_Total_Energy_ev -5448.9799

PM7_Electronic_Energy_ev -52351.01326

PM7_Dipole_Debye 3.66439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 487.5

PM7_COSMO_Volue_cubic_ang 616.52

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.533045287370652

OPENEYE_Name (2-amino-6-chloro-phenyl)-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone

SMILES c1cc(c(c(c1)Cl)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC)c4ccc(cc4)Br)N

Canonical_SMILES CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl

InChI 1/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3

InChI_3D 1S/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/b30-24+

AuxInfo 1/0/N:25,26,1,5,4,2,3,6,7,15,16,17,18,19,20,21,22,8,23,12,11,10,9,13,14,24,34,33,30,27,28,29,31,32/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s24;;w13;s14s21s22;s19s20s24;s10;d14;s26s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s30;s30;/rC:-.6535,9.5989,0;-.9434,-2.4709,0;.6864,-1.8759,0;-1.6375,9.4204,0;-.0058,8.8301,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;-1.3327,7.7123,0;-1.9803,8.481,0;-.3421,7.8829,0;.3903,-3.5945,0;-.642,-.7667,0;-1.9328,6.0684,0;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;;0,3.7604,0;1.7228,3.4532,0;-3.254,-1.1879,0;-1.627,-.594,0;-1.2908,5.3017,0;0,2.0104,0;-2.9651,8.3068,0;-2.9178,5.8957,0;-2.2691,-1.3606,0;.3022,7.1181,0;.7332,-4.5339,0;-.4841,10.0693,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;-1.9596,9.8028,0;.4861,8.9194,0;-.9208,-3.7975,0;1.5238,-2.905,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;.321,-.3833,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;-3.1358,7.8369,0;-3.2867,8.6897,0;

Duplicates CHEMBL105784_p0;CHEMBL337340_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p0.sdf

Formula	C₂₆H₃₂BrClN₄O₂
MW	547.92
InChIKey	KHXJCLMSOWKPMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	5.8991
PSA	71.16
MR	150.124
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.44572
PM7_Total_Energy_ev	-5448.9799
PM7_Electronic_Energy_ev	-52351.01326
PM7_Dipole_Debye	3.66439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	487.5
PM7_COSMO_Volue_cubic_ang	616.52
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.533045287370652
OPENEYE_Name	(2-amino-6-chloro-phenyl)-[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC)c4ccc(cc4)Br)N
Canonical_SMILES	CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl
InChI	1/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3
InChI_3D	1S/C26H32BrClN4O2/c1-26(12-16-31(17-13-26)25(33)23-21(28)4-3-5-22(23)29)32-14-10-19(11-15-32)24(30-34-2)18-6-8-20(27)9-7-18/h3-9,19H,10-17,29H2,1-2H3/b30-24+
AuxInfo	1/0/N:25,26,1,5,4,2,3,6,7,15,16,17,18,19,20,21,22,8,23,12,11,10,9,13,14,24,34,33,30,27,28,29,31,32/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s24;;w13;s14s21s22;s19s20s24;s10;d14;s26s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s30;s30;/rC:-.6535,9.5989,0;-.9434,-2.4709,0;.6864,-1.8759,0;-1.6375,9.4204,0;-.0058,8.8301,0;-.5987,-3.4151,0;1.0311,-2.8201,0;-.2991,-1.706,0;-1.3327,7.7123,0;-1.9803,8.481,0;-.3421,7.8829,0;.3903,-3.5945,0;-.642,-.7667,0;-1.9328,6.0684,0;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;;0,3.7604,0;1.7228,3.4532,0;-3.254,-1.1879,0;-1.627,-.594,0;-1.2908,5.3017,0;0,2.0104,0;-2.9651,8.3068,0;-2.9178,5.8957,0;-2.2691,-1.3606,0;.3022,7.1181,0;.7332,-4.5339,0;-.4841,10.0693,0;-1.4358,-2.3838,0;1.0069,-1.4921,0;-1.9596,9.8028,0;.4861,8.9194,0;-.9208,-3.7975,0;1.5238,-2.905,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;.321,-.3833,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;-3.3404,-1.6804,0;-3.7465,-1.1016,0;-3.1677,-.6955,0;-3.1358,7.8369,0;-3.2867,8.6897,0;
Duplicates	CHEMBL105784_p0;CHEMBL337340_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105784_p0.sdf