CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193398 (2535894)

Formula C₃₈H₅₃Br₂N₇O₄

MW 831.69

InChIKey XKLDAFLDOWXEFH-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 16

Unbranched_Chain 5

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 7.91

logP 8.072

PSA 132.91

MR 211.275

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.43002

PM7_Total_Energy_ev -8313.09384

PM7_Electronic_Energy_ev -114545.1143

PM7_Dipole_Debye 6.35186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 577.13

PM7_COSMO_Volue_cubic_ang 928.31

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 2.5036489334361347

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

SMILES c1c(nnn1CCCCCn2c(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)CCCCCn1c(C)c(Br)cc(c1=O)C(=O)NC1CCCCCC1

InChI 1/C38H53Br2N7O4/c1-26-33(40)25-45(38(51)34(26)42-35(48)28-15-8-3-4-9-16-28)20-14-19-30-24-46(44-43-30)21-12-7-13-22-47-27(2)32(39)23-31(37(47)50)36(49)41-29-17-10-5-6-11-18-29/h23-25,28-29H,3-22H2,1-2H3,(H,41,49)(H,42,48)/f/h41-42H

InChI_3D 1S/C38H53Br2N7O4/c1-26-33(40)25-45(38(51)34(26)42-35(48)28-15-8-3-4-9-16-28)20-14-19-30-24-46(44-43-30)21-12-7-13-22-47-27(2)32(39)23-31(37(47)50)36(49)41-29-17-10-5-6-11-18-29/h23-25,28-29H,3-22H2,1-2H3,(H,41,49)(H,42,48)

AuxInfo 1/1/N:29,30,15,16,17,18,33,19,20,21,22,34,35,32,23,24,25,26,31,37,36,38,3,1,4,6,10,27,28,2,5,8,9,7,14,13,11,12,50,51,45,44,39,40,42,41,43,49,48,46,47/E:(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s32;s35;s2;d39;s1s36s40;s4s12s37;s10s11s38;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;s37;s37;s38;s38;s44;s45;/rC:.8082,8.6,0;.5032,9.5522,0;;3.8634,12.6796,0;-.8675,.4975,0;4.0498,14.4047,0;3.0558,14.5149,0;.8675,.4975,0;4.4566,13.4911,0;.8675,1.5027,0;-.8675,1.5027,0;2.4627,13.7034,0;-1.7328,-.0038,0;1.659,15.539,0;-.7602,18.6111,0;-1.2228,17.7245,0;-4.518,-3.7468,0;-3.5858,-4.1089,0;.2288,18.801,0;-.8184,16.8023,0;-4.8158,-2.7848,0;-2.7139,-3.6053,0;.9927,18.1458,0;.1499,16.5407,0;-4.2488,-1.9534,0;-2.5605,-2.6141,0;.9541,17.1408,0;-3.2456,-1.881,0;4.6399,15.212,0;2.3856,2.3732,0;1.0932,10.3596,0;1.6833,11.1669,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.2734,11.9743,0;0,3.0104,0;-.4983,9.5538,0;-.8116,8.6024,0;0,8.0104,0;2.8635,12.7816,0;0,2.0104,0;2.653,15.4302,0;-1.7313,-1.0038,0;-1.735,2.0001,0;1.4688,13.8137,0;-2.5995,.495,0;1.0677,14.7325,0;1.7328,-.0038,0;5.451,13.3852,0;1.2836,8.4449,0;0,-.5,0;4.0669,12.2229,0;-.7432,19.1108,0;-1.2437,18.7384,0;-1.6031,18.0491,0;-1.6242,17.4264,0;-5.0165,-3.7851,0;-4.5912,-4.2414,0;-3.8665,-4.5227,0;-3.2453,-4.475,0;.6305,19.0987,0;.0278,19.2588,0;-1.3096,16.7091,0;-.8375,16.3027,0;-5.156,-2.4184,0;-5.2487,-3.0351,0;-2.5671,-4.0833,0;-2.2152,-3.5692,0;1.4756,18.0164,0;1.226,18.5881,0;-.0836,16.0985,0;.5298,16.2156,0;-4.1734,-1.4591,0;-4.7141,-1.7702,0;-2.0954,-2.7974,0;-2.2793,-2.2006,0;1.4452,17.2343,0;-3.3927,-1.4031,0;5.0435,14.917,0;4.2362,15.5071,0;4.9349,15.6157,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.4969,10.0645,0;.6896,10.6546,0;2.087,10.8719,0;1.2796,11.462,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,7.0104,0;.5,7.0104,0;2.6771,11.6792,0;1.8697,12.2693,0;.5,3.0104,0;-.5,3.0104,0;2.9487,15.8335,0;-1.298,-1.2531,0;

Duplicates CHEMBL5193398

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193398.sdf

Formula	C₃₈H₅₃Br₂N₇O₄
MW	831.69
InChIKey	XKLDAFLDOWXEFH-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	16
Unbranched_Chain	5
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	7.91
logP	8.072
PSA	132.91
MR	211.275
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.43002
PM7_Total_Energy_ev	-8313.09384
PM7_Electronic_Energy_ev	-114545.1143
PM7_Dipole_Debye	6.35186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	577.13
PM7_COSMO_Volue_cubic_ang	928.31
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	2.5036489334361347
OPENEYE_Name	5-bromo-1-[5-[4-[3-[5-bromo-3-(cycloheptanecarbonylamino)-4-methyl-2-oxo-1-pyridyl]propyl]triazol-1-yl]pentyl]-~{N}-cycloheptyl-6-methyl-2-oxo-pyridine-3-carboxamide
SMILES	c1c(nnn1CCCCCn2c(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)CCCCCn1c(C)c(Br)cc(c1=O)C(=O)NC1CCCCCC1
InChI	1/C38H53Br2N7O4/c1-26-33(40)25-45(38(51)34(26)42-35(48)28-15-8-3-4-9-16-28)20-14-19-30-24-46(44-43-30)21-12-7-13-22-47-27(2)32(39)23-31(37(47)50)36(49)41-29-17-10-5-6-11-18-29/h23-25,28-29H,3-22H2,1-2H3,(H,41,49)(H,42,48)/f/h41-42H
InChI_3D	1S/C38H53Br2N7O4/c1-26-33(40)25-45(38(51)34(26)42-35(48)28-15-8-3-4-9-16-28)20-14-19-30-24-46(44-43-30)21-12-7-13-22-47-27(2)32(39)23-31(37(47)50)36(49)41-29-17-10-5-6-11-18-29/h23-25,28-29H,3-22H2,1-2H3,(H,41,49)(H,42,48)
AuxInfo	1/1/N:29,30,15,16,17,18,33,19,20,21,22,34,35,32,23,24,25,26,31,37,36,38,3,1,4,6,10,27,28,2,5,8,9,7,14,13,11,12,50,51,45,44,39,40,42,41,43,49,48,46,47/E:(3,4)(5,6)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s32;s35;s2;d39;s1s36s40;s4s12s37;s10s11s38;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;s37;s37;s38;s38;s44;s45;/rC:.8082,8.6,0;.5032,9.5522,0;;3.8634,12.6796,0;-.8675,.4975,0;4.0498,14.4047,0;3.0558,14.5149,0;.8675,.4975,0;4.4566,13.4911,0;.8675,1.5027,0;-.8675,1.5027,0;2.4627,13.7034,0;-1.7328,-.0038,0;1.659,15.539,0;-.7602,18.6111,0;-1.2228,17.7245,0;-4.518,-3.7468,0;-3.5858,-4.1089,0;.2288,18.801,0;-.8184,16.8023,0;-4.8158,-2.7848,0;-2.7139,-3.6053,0;.9927,18.1458,0;.1499,16.5407,0;-4.2488,-1.9534,0;-2.5605,-2.6141,0;.9541,17.1408,0;-3.2456,-1.881,0;4.6399,15.212,0;2.3856,2.3732,0;1.0932,10.3596,0;1.6833,11.1669,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.2734,11.9743,0;0,3.0104,0;-.4983,9.5538,0;-.8116,8.6024,0;0,8.0104,0;2.8635,12.7816,0;0,2.0104,0;2.653,15.4302,0;-1.7313,-1.0038,0;-1.735,2.0001,0;1.4688,13.8137,0;-2.5995,.495,0;1.0677,14.7325,0;1.7328,-.0038,0;5.451,13.3852,0;1.2836,8.4449,0;0,-.5,0;4.0669,12.2229,0;-.7432,19.1108,0;-1.2437,18.7384,0;-1.6031,18.0491,0;-1.6242,17.4264,0;-5.0165,-3.7851,0;-4.5912,-4.2414,0;-3.8665,-4.5227,0;-3.2453,-4.475,0;.6305,19.0987,0;.0278,19.2588,0;-1.3096,16.7091,0;-.8375,16.3027,0;-5.156,-2.4184,0;-5.2487,-3.0351,0;-2.5671,-4.0833,0;-2.2152,-3.5692,0;1.4756,18.0164,0;1.226,18.5881,0;-.0836,16.0985,0;.5298,16.2156,0;-4.1734,-1.4591,0;-4.7141,-1.7702,0;-2.0954,-2.7974,0;-2.2793,-2.2006,0;1.4452,17.2343,0;-3.3927,-1.4031,0;5.0435,14.917,0;4.2362,15.5071,0;4.9349,15.6157,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.4969,10.0645,0;.6896,10.6546,0;2.087,10.8719,0;1.2796,11.462,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,7.0104,0;.5,7.0104,0;2.6771,11.6792,0;1.8697,12.2693,0;.5,3.0104,0;-.5,3.0104,0;2.9487,15.8335,0;-1.298,-1.2531,0;
Duplicates	CHEMBL5193398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193398.sdf