CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185079 (2526835)

Formula C₃₆H₄₉Br₂N₇O₄

MW 803.64

InChIKey IVYCEOKSLCHODE-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.92

logP 7.2918

PSA 132.91

MR 201.661

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.21824

PM7_Total_Energy_ev -8013.13361

PM7_Electronic_Energy_ev -105453.98377

PM7_Dipole_Debye 6.29051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 574.3

PM7_COSMO_Volue_cubic_ang 873.13

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.7425981198215426

OPENEYE_Name 5-bromo-1-[3-[4-[3-[5-bromo-3-(cycloheptanecarbonylamino)-4-methyl-2-oxo-1-pyridyl]propyl]triazol-1-yl]propyl]-~{N}-cycloheptyl-6-methyl-2-oxo-pyridine-3-carboxamide

SMILES c1c(nnn1CCCn2c(c(cc(c2=O)C(=O)NC3CCCCCC3)Br)C)CCCn4cc(c(c(c4=O)NC(=O)C5CCCCCC5)C)Br

Canonical_SMILES O=C(C1CCCCCC1)Nc1c(C)c(Br)cn(c1=O)CCCc1nnn(c1)CCCn1c(C)c(Br)cc(c1=O)C(=O)NC1CCCCCC1

InChI 1/C36H49Br2N7O4/c1-24-31(38)23-43(36(49)32(24)40-33(46)26-13-7-3-4-8-14-26)18-11-17-28-22-44(42-41-28)19-12-20-45-25(2)30(37)21-29(35(45)48)34(47)39-27-15-9-5-6-10-16-27/h21-23,26-27H,3-20H2,1-2H3,(H,39,47)(H,40,46)/f/h39-40H

InChI_3D 1S/C36H49Br2N7O4/c1-24-31(38)23-43(36(49)32(24)40-33(46)26-13-7-3-4-8-14-26)18-11-17-28-22-44(42-41-28)19-12-20-45-25(2)30(37)21-29(35(45)48)34(47)39-27-15-9-5-6-10-16-27/h21-23,26-27H,3-20H2,1-2H3,(H,39,47)(H,40,46)

AuxInfo 1/1/N:29,30,15,16,17,18,19,20,21,22,32,33,23,24,25,26,31,35,34,36,3,1,4,6,10,27,28,2,5,8,9,7,14,13,11,12,48,49,43,42,37,38,40,39,41,47,46,44,45/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;d6;s3;d4s6;d8;s5;s7;s5;;;s15;;s17;s15;s16;s17;s18;s19;s20;s21;s22;s14s23s24;s25s26;s6;s10;s2;s31;;s33;s32;s33;s2;d37;s1s34s38;s4s12s35;s10s11s36;s7s14;s13s28;d11;d12;d13;d14;s8;s9;s1;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;/rC:.8082,6.6,0;.5032,7.5522,0;;3.8634,10.6796,0;-.8675,.4975,0;4.0498,12.4047,0;3.0558,12.5149,0;.8675,.4975,0;4.4566,11.4911,0;.8675,1.5027,0;-.8675,1.5027,0;2.4627,11.7034,0;-1.7328,-.0038,0;1.659,13.539,0;-.7602,16.6111,0;-1.2228,15.7245,0;-4.518,-3.7468,0;-3.5858,-4.1089,0;.2288,16.801,0;-.8184,14.8023,0;-4.8158,-2.7848,0;-2.7139,-3.6053,0;.9927,16.1458,0;.1499,14.5407,0;-4.2488,-1.9534,0;-2.5605,-2.6141,0;.9541,15.1408,0;-3.2456,-1.881,0;4.6399,13.212,0;2.3856,2.3732,0;1.0932,8.3596,0;1.6833,9.1669,0;0,4.0104,0;0,5.0104,0;2.2734,9.9743,0;0,3.0104,0;-.4983,7.5538,0;-.8116,6.6024,0;0,6.0104,0;2.8635,10.7816,0;0,2.0104,0;2.653,13.4302,0;-1.7313,-1.0038,0;-1.735,2.0001,0;1.4688,11.8137,0;-2.5995,.495,0;1.0677,12.7325,0;1.7328,-.0038,0;5.451,11.3852,0;1.2836,6.4449,0;0,-.5,0;4.0669,10.2229,0;-.7432,17.1108,0;-1.2437,16.7384,0;-1.6031,16.0491,0;-1.6242,15.4264,0;-5.0165,-3.7851,0;-4.5912,-4.2414,0;-3.8665,-4.5227,0;-3.2453,-4.475,0;.6305,17.0987,0;.0278,17.2588,0;-1.3096,14.7091,0;-.8375,14.3027,0;-5.156,-2.4184,0;-5.2487,-3.0351,0;-2.5671,-4.0833,0;-2.2152,-3.5692,0;1.4756,16.0164,0;1.226,16.5881,0;-.0836,14.0985,0;.5298,14.2156,0;-4.1734,-1.4591,0;-4.7141,-1.7702,0;-2.0954,-2.7974,0;-2.2793,-2.2006,0;1.4452,15.2343,0;-3.3927,-1.4031,0;5.0435,12.917,0;4.2362,13.5071,0;4.9349,13.6157,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.4969,8.0645,0;.6896,8.6546,0;2.087,8.8719,0;1.2796,9.462,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;2.6771,9.6792,0;1.8697,10.2693,0;.5,3.0104,0;-.5,3.0104,0;2.9487,13.8335,0;-1.298,-1.2531,0;

Duplicates CHEMBL5185079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185079.sdf

Formula	C₃₆H₄₉Br₂N₇O₄
MW	803.64
InChIKey	IVYCEOKSLCHODE-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.92
logP	7.2918
PSA	132.91
MR	201.661
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.21824
PM7_Total_Energy_ev	-8013.13361
PM7_Electronic_Energy_ev	-105453.98377
PM7_Dipole_Debye	6.29051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	574.3
PM7_COSMO_Volue_cubic_ang	873.13
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.7425981198215426
OPENEYE_Name	5-bromo-1-[3-[4-[3-[5-bromo-3-(cycloheptanecarbonylamino)-4-methyl-2-oxo-1-pyridyl]propyl]triazol-1-yl]propyl]-~{N}-cycloheptyl-6-methyl-2-oxo-pyridine-3-carboxamide
SMILES	c1c(nnn1CCCn2c(c(cc(c2=O)C(=O)NC3CCCCCC3)Br)C)CCCn4cc(c(c(c4=O)NC(=O)C5CCCCCC5)C)Br
Canonical_SMILES	O=C(C1CCCCCC1)Nc1c(C)c(Br)cn(c1=O)CCCc1nnn(c1)CCCn1c(C)c(Br)cc(c1=O)C(=O)NC1CCCCCC1
InChI	1/C36H49Br2N7O4/c1-24-31(38)23-43(36(49)32(24)40-33(46)26-13-7-3-4-8-14-26)18-11-17-28-22-44(42-41-28)19-12-20-45-25(2)30(37)21-29(35(45)48)34(47)39-27-15-9-5-6-10-16-27/h21-23,26-27H,3-20H2,1-2H3,(H,39,47)(H,40,46)/f/h39-40H
InChI_3D	1S/C36H49Br2N7O4/c1-24-31(38)23-43(36(49)32(24)40-33(46)26-13-7-3-4-8-14-26)18-11-17-28-22-44(42-41-28)19-12-20-45-25(2)30(37)21-29(35(45)48)34(47)39-27-15-9-5-6-10-16-27/h21-23,26-27H,3-20H2,1-2H3,(H,39,47)(H,40,46)
AuxInfo	1/1/N:29,30,15,16,17,18,19,20,21,22,32,33,23,24,25,26,31,35,34,36,3,1,4,6,10,27,28,2,5,8,9,7,14,13,11,12,48,49,43,42,37,38,40,39,41,47,46,44,45/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;d6;s3;d4s6;d8;s5;s7;s5;;;s15;;s17;s15;s16;s17;s18;s19;s20;s21;s22;s14s23s24;s25s26;s6;s10;s2;s31;;s33;s32;s33;s2;d37;s1s34s38;s4s12s35;s10s11s36;s7s14;s13s28;d11;d12;d13;d14;s8;s9;s1;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;/rC:.8082,6.6,0;.5032,7.5522,0;;3.8634,10.6796,0;-.8675,.4975,0;4.0498,12.4047,0;3.0558,12.5149,0;.8675,.4975,0;4.4566,11.4911,0;.8675,1.5027,0;-.8675,1.5027,0;2.4627,11.7034,0;-1.7328,-.0038,0;1.659,13.539,0;-.7602,16.6111,0;-1.2228,15.7245,0;-4.518,-3.7468,0;-3.5858,-4.1089,0;.2288,16.801,0;-.8184,14.8023,0;-4.8158,-2.7848,0;-2.7139,-3.6053,0;.9927,16.1458,0;.1499,14.5407,0;-4.2488,-1.9534,0;-2.5605,-2.6141,0;.9541,15.1408,0;-3.2456,-1.881,0;4.6399,13.212,0;2.3856,2.3732,0;1.0932,8.3596,0;1.6833,9.1669,0;0,4.0104,0;0,5.0104,0;2.2734,9.9743,0;0,3.0104,0;-.4983,7.5538,0;-.8116,6.6024,0;0,6.0104,0;2.8635,10.7816,0;0,2.0104,0;2.653,13.4302,0;-1.7313,-1.0038,0;-1.735,2.0001,0;1.4688,11.8137,0;-2.5995,.495,0;1.0677,12.7325,0;1.7328,-.0038,0;5.451,11.3852,0;1.2836,6.4449,0;0,-.5,0;4.0669,10.2229,0;-.7432,17.1108,0;-1.2437,16.7384,0;-1.6031,16.0491,0;-1.6242,15.4264,0;-5.0165,-3.7851,0;-4.5912,-4.2414,0;-3.8665,-4.5227,0;-3.2453,-4.475,0;.6305,17.0987,0;.0278,17.2588,0;-1.3096,14.7091,0;-.8375,14.3027,0;-5.156,-2.4184,0;-5.2487,-3.0351,0;-2.5671,-4.0833,0;-2.2152,-3.5692,0;1.4756,16.0164,0;1.226,16.5881,0;-.0836,14.0985,0;.5298,14.2156,0;-4.1734,-1.4591,0;-4.7141,-1.7702,0;-2.0954,-2.7974,0;-2.2793,-2.2006,0;1.4452,15.2343,0;-3.3927,-1.4031,0;5.0435,12.917,0;4.2362,13.5071,0;4.9349,13.6157,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.4969,8.0645,0;.6896,8.6546,0;2.087,8.8719,0;1.2796,9.462,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;2.6771,9.6792,0;1.8697,10.2693,0;.5,3.0104,0;-.5,3.0104,0;2.9487,13.8335,0;-1.298,-1.2531,0;
Duplicates	CHEMBL5185079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185079.sdf