CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197386_p0 (2540253)

Formula C₂₆H₃₄BrN₃O₄

MW 532.48

InChIKey CHJLMVBYELJCLC-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 4.9913

PSA 83.66

MR 137.29

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.56027

PM7_Total_Energy_ev -5615.62645

PM7_Electronic_Energy_ev -52881.91424

PM7_Dipole_Debye 5.32694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 498.54

PM7_COSMO_Volue_cubic_ang 596.95

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.408973857003891

OPENEYE_Name (2~{R})-7-bromo-2-[4-(dimethylamino)cyclohexyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

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

Canonical_SMILES CN([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)/f/h28-29H

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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3344,-1.5059,0;3.4619,-2.0063,0;3.4619,-3.0069,0;4.3245,-3.5128,0;5.1981,-3.0117,0;5.2069,-2.0061,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;7.9791,-5.773,0;7.3352,-4.1619,0;8.9125,-5.3999,0;8.2686,-3.7888,0;7.1952,-5.1521,0;9.062,-4.4059,0;5.5324,-4.6067,0;2.5942,-3.504,0;0,-1,0;-1.735,2.0001,0;5.3217,-5.5842,0;10.9256,-5.9355,0;11.4702,-4.2913,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;10.7233,-4.9562,0;1.735,2.0001,0;1.7299,-2.0038,0;4.531,-4.4985,0;5.9444,-3.6879,0;6.0743,-1.5086,0;4.3344,-1.0059,0;-1.3001,.2469,0;7.6057,-6.1054,0;8.2421,-6.1982,0;7.2326,-3.6725,0;6.8355,-4.1784,0;9.0137,-5.8896,0;9.4124,-5.3863,0;8.6401,-3.4542,0;8.0044,-3.3643,0;6.9584,-5.5924,0;9.2975,-3.9649,0;2.8427,-3.9378,0;2.3457,-3.0701,0;2.1603,-3.7525,0;.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;5.8105,-5.6896,0;4.8329,-5.4789,0;5.2164,-6.073,0;10.4359,-6.0367,0;11.4152,-5.8343,0;11.0267,-6.4252,0;11.8026,-4.6648,0;11.1378,-3.9178,0;11.8437,-3.9589,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;3.0315,-.2556,0;

Duplicates CHEMBL5197386_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p0.sdf

Formula	C₂₆H₃₄BrN₃O₄
MW	532.48
InChIKey	CHJLMVBYELJCLC-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	4.9913
PSA	83.66
MR	137.29
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.56027
PM7_Total_Energy_ev	-5615.62645
PM7_Electronic_Energy_ev	-52881.91424
PM7_Dipole_Debye	5.32694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	498.54
PM7_COSMO_Volue_cubic_ang	596.95
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.408973857003891
OPENEYE_Name	(2~{R})-7-bromo-2-[4-(dimethylamino)cyclohexyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILES	c1c(c(c2c(c1Br)OC(O2)(C3CCC(CC3)N(C)C)C)C)C(=O)NCc4c(cc([nH]c4=O)C)C
Canonical_SMILES	CN([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)/f/h28-29H
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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3344,-1.5059,0;3.4619,-2.0063,0;3.4619,-3.0069,0;4.3245,-3.5128,0;5.1981,-3.0117,0;5.2069,-2.0061,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;7.9791,-5.773,0;7.3352,-4.1619,0;8.9125,-5.3999,0;8.2686,-3.7888,0;7.1952,-5.1521,0;9.062,-4.4059,0;5.5324,-4.6067,0;2.5942,-3.504,0;0,-1,0;-1.735,2.0001,0;5.3217,-5.5842,0;10.9256,-5.9355,0;11.4702,-4.2913,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;10.7233,-4.9562,0;1.735,2.0001,0;1.7299,-2.0038,0;4.531,-4.4985,0;5.9444,-3.6879,0;6.0743,-1.5086,0;4.3344,-1.0059,0;-1.3001,.2469,0;7.6057,-6.1054,0;8.2421,-6.1982,0;7.2326,-3.6725,0;6.8355,-4.1784,0;9.0137,-5.8896,0;9.4124,-5.3863,0;8.6401,-3.4542,0;8.0044,-3.3643,0;6.9584,-5.5924,0;9.2975,-3.9649,0;2.8427,-3.9378,0;2.3457,-3.0701,0;2.1603,-3.7525,0;.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;5.8105,-5.6896,0;4.8329,-5.4789,0;5.2164,-6.073,0;10.4359,-6.0367,0;11.4152,-5.8343,0;11.0267,-6.4252,0;11.8026,-4.6648,0;11.1378,-3.9178,0;11.8437,-3.9589,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;3.0315,-.2556,0;
Duplicates	CHEMBL5197386_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197386_p0.sdf