CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197386_p7 (2540254)

Formula C₂₆H₃₅BrN₃O₄

MW 533.48

InChIKey CHJLMVBYELJCLC-DSHOSOHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 3.5742

PSA 84.86

MR 138.548

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.69796

PM7_Total_Energy_ev -5622.96788

PM7_Electronic_Energy_ev -53290.87056

PM7_Dipole_Debye 31.59973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.36

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 501.83

PM7_COSMO_Volue_cubic_ang 600.05

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 10.36

PM7_Energy_Gap_ev 6.506

PM7_Global_Hardness_ev 3.253

PM7_Global_Softness_ev 0.3074085459575776

PM7_Chemical_Potential_ev -7.107

PM7_Electronigativity_ev 7.107

PM7_Back_Donation_Energy_ev -0.81325

PM7_Electrophilicity_ev 7.763518137104212

OPENEYE_Name [4-[(2~{R})-7-bromo-5-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]-dimethyl-ammonium

SMILES c1c(c(c2c(c1Br)OC(O2)(C3CCC(CC3)[NH+](C)C)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C

Canonical_SMILES C[NH+]([C@@H]1CC[C@H](CC1)[C@@]1(C)Oc2c(O1)c(C)c(cc2Br)C(=O)NCc1c(C)cc([nH]c1=O)C)C

InChI 1/C26H34BrN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/p+1/fC26H35BrN3O4/h28-30H/q+1

InChI_3D 1S/C26H34BrN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/p+1/t17-,18-,26-/m1/s1

AuxInfo 1/1/N:21,22,20,23,24,25,13,14,15,16,7,1,26,8,10,3,17,18,2,9,6,4,5,12,11,19,34,28,27,29,31,30,32,33/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;s7;d8;d7;s9;s2;;;s13;s14;s13s14;s15s16;s17;s3;s8;s10;s19;;;s9;s10s11;s12s26;s18s24s25;d11;d12;s4s19;s5s19;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;/rC:4.3301,-1.5133,0;4.3301,-.5075,0;5.1982,-.0097,0;6.0661,-.5063,0;6.0661,-1.5134,0;5.1981,-2.0213,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;9.8449,-2.5522,0;8.127,-2.7951,0;9.9856,-3.5475,0;8.2677,-3.7904,0;8.9163,-2.181,0;9.1977,-4.1716,0;7.6159,-1.0099,0;5.1977,.9903,0;0,-1,0;-1.735,2.0001,0;8.3591,-.3408,0;9.8345,-6.084,0;11.2465,-6.006,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;10.5015,-5.339,0;1.735,2.0001,0;3.4663,.9937,0;7.024,-.1951,0;7.0239,-1.8245,0;5.198,-3.0213,0;3.8963,-1.762,0;-1.3001,.2469,0;9.9475,-2.0628,0;10.3446,-2.5687,0;7.6514,-2.9495,0;7.8927,-2.3533,0;10.4607,-3.3916,0;10.2225,-3.9878,0;8.1622,-4.2791,0;7.768,-3.7724,0;9.1805,-1.7565,0;8.9323,-4.5954,0;5.6977,.9906,0;4.6977,.9901,0;5.1974,1.4903,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;8.6937,-.7124,0;8.0246,.0308,0;8.7307,-.0063,0;10.207,-6.4175,0;9.462,-5.7505,0;9.501,-6.4565,0;11.5801,-5.6335,0;10.913,-6.3785,0;11.6191,-6.3395,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;2.5974,-1.005,0;10.835,-4.9664,0;

Duplicates CHEMBL5197386_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p7.sdf

Formula	C₂₆H₃₅BrN₃O₄
MW	533.48
InChIKey	CHJLMVBYELJCLC-DSHOSOHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	3.5742
PSA	84.86
MR	138.548
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.69796
PM7_Total_Energy_ev	-5622.96788
PM7_Electronic_Energy_ev	-53290.87056
PM7_Dipole_Debye	31.59973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.36
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	501.83
PM7_COSMO_Volue_cubic_ang	600.05
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	10.36
PM7_Energy_Gap_ev	6.506
PM7_Global_Hardness_ev	3.253
PM7_Global_Softness_ev	0.3074085459575776
PM7_Chemical_Potential_ev	-7.107
PM7_Electronigativity_ev	7.107
PM7_Back_Donation_Energy_ev	-0.81325
PM7_Electrophilicity_ev	7.763518137104212
OPENEYE_Name	[4-[(2~{R})-7-bromo-5-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]-dimethyl-ammonium
SMILES	c1c(c(c2c(c1Br)OC(O2)(C3CCC(CC3)[NH+](C)C)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C
Canonical_SMILES	C[NH+]([C@@H]1CC[C@H](CC1)[C@@]1(C)Oc2c(O1)c(C)c(cc2Br)C(=O)NCc1c(C)cc([nH]c1=O)C)C
InChI	1/C26H34BrN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/p+1/fC26H35BrN3O4/h28-30H/q+1
InChI_3D	1S/C26H34BrN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/p+1/t17-,18-,26-/m1/s1
AuxInfo	1/1/N:21,22,20,23,24,25,13,14,15,16,7,1,26,8,10,3,17,18,2,9,6,4,5,12,11,19,34,28,27,29,31,30,32,33/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;s7;d8;d7;s9;s2;;;s13;s14;s13s14;s15s16;s17;s3;s8;s10;s19;;;s9;s10s11;s12s26;s18s24s25;d11;d12;s4s19;s5s19;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;/rC:4.3301,-1.5133,0;4.3301,-.5075,0;5.1982,-.0097,0;6.0661,-.5063,0;6.0661,-1.5134,0;5.1981,-2.0213,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;9.8449,-2.5522,0;8.127,-2.7951,0;9.9856,-3.5475,0;8.2677,-3.7904,0;8.9163,-2.181,0;9.1977,-4.1716,0;7.6159,-1.0099,0;5.1977,.9903,0;0,-1,0;-1.735,2.0001,0;8.3591,-.3408,0;9.8345,-6.084,0;11.2465,-6.006,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;10.5015,-5.339,0;1.735,2.0001,0;3.4663,.9937,0;7.024,-.1951,0;7.0239,-1.8245,0;5.198,-3.0213,0;3.8963,-1.762,0;-1.3001,.2469,0;9.9475,-2.0628,0;10.3446,-2.5687,0;7.6514,-2.9495,0;7.8927,-2.3533,0;10.4607,-3.3916,0;10.2225,-3.9878,0;8.1622,-4.2791,0;7.768,-3.7724,0;9.1805,-1.7565,0;8.9323,-4.5954,0;5.6977,.9906,0;4.6977,.9901,0;5.1974,1.4903,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;8.6937,-.7124,0;8.0246,.0308,0;8.7307,-.0063,0;10.207,-6.4175,0;9.462,-5.7505,0;9.501,-6.4565,0;11.5801,-5.6335,0;10.913,-6.3785,0;11.6191,-6.3395,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;2.5974,-1.005,0;10.835,-4.9664,0;
Duplicates	CHEMBL5197386_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p7.sdf