CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187703 (2529632)

Formula C₃₄H₄₅Br₂N₇O₄

MW 775.58

InChIKey TVDBKRHSAVZSSQ-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 12

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 6.55

logP 6.7073

PSA 132.91

MR 192.047

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.01256

PM7_Total_Energy_ev -7712.89342

PM7_Electronic_Energy_ev -93512.39113

PM7_Dipole_Debye 9.93786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 573

PM7_COSMO_Volue_cubic_ang 854.18

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 2.8794099726775957

OPENEYE_Name 5-bromo-1-[3-[4-[[5-bromo-3-(cycloheptanecarbonylamino)-4-methyl-2-oxo-1-pyridyl]methyl]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)Cn4cc(c(c(c4=O)NC(=O)C5CCCCCC5)C)Br

Canonical_SMILES O=C(C1CCCCCC1)Nc1c(C)c(Br)cn(c1=O)Cc1nnn(c1)CCCn1c(C)c(Br)cc(c1=O)C(=O)NC1CCCCCC1

InChI 1/C34H45Br2N7O4/c1-22-29(36)21-41(34(47)30(22)38-31(44)24-12-7-3-4-8-13-24)19-26-20-42(40-39-26)16-11-17-43-23(2)28(35)18-27(33(43)46)32(45)37-25-14-9-5-6-10-15-25/h18,20-21,24-25H,3-17,19H2,1-2H3,(H,37,45)(H,38,44)/f/h37-38H

InChI_3D 1S/C34H45Br2N7O4/c1-22-29(36)21-41(34(47)30(22)38-31(44)24-12-7-3-4-8-13-24)19-26-20-42(40-39-26)16-11-17-43-23(2)28(35)18-27(33(43)46)32(45)37-25-14-9-5-6-10-15-25/h18,20-21,24-25H,3-17,19H2,1-2H3,(H,37,45)(H,38,44)

AuxInfo 1/1/N:29,30,15,16,17,18,19,20,21,22,32,23,24,25,26,33,34,3,31,1,4,6,10,27,28,2,5,8,9,7,14,13,11,12,46,47,41,40,35,36,38,37,39,45,44,42,43/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s32;s32;s2;d35;s1s33s36;s4s12s31;s10s11s34;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;s40;s41;/rC:.8082,6.6,0;.5032,7.5522,0;;1.2825,10.0887,0;-.8675,.4975,0;2.8696,10.79,0;3.2764,9.8765,0;.8675,.4975,0;1.8757,10.9002,0;.8675,1.5027,0;-.8675,1.5027,0;2.6833,9.0649,0;-1.7328,-.0038,0;4.6763,8.8564,0;8.3378,7.4842,0;7.6335,6.7742,0;-4.518,-3.7468,0;-3.5858,-4.1089,0;8.2185,8.4842,0;6.6321,6.8796,0;-4.8158,-2.7848,0;-2.7139,-3.6053,0;7.3623,9.013,0;6.0888,7.7227,0;-4.2488,-1.9534,0;-2.5605,-2.6141,0;6.4164,8.6711,0;-3.2456,-1.881,0;3.4597,11.5973,0;2.3856,2.3732,0;1.0932,8.3596,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;-.4983,7.5538,0;-.8116,6.6024,0;0,6.0104,0;1.6833,9.1669,0;0,2.0104,0;4.2708,9.7705,0;-1.7313,-1.0038,0;-1.735,2.0001,0;3.0901,8.1514,0;-2.5995,.495,0;4.0874,8.0482,0;1.7328,-.0038,0;1.4729,11.8155,0;1.2836,6.4449,0;0,-.5,0;.7856,10.1438,0;8.8088,7.652,0;8.6059,7.0621,0;8.0583,6.5104,0;7.4714,6.3012,0;-5.0165,-3.7851,0;-4.5912,-4.2414,0;-3.8665,-4.5227,0;-3.2453,-4.475,0;8.3802,8.9573,0;8.7157,8.4316,0;6.6924,6.3832,0;6.1619,6.7097,0;-5.156,-2.4184,0;-5.2487,-3.0351,0;-2.5671,-4.0833,0;-2.2152,-3.5692,0;7.0924,9.4339,0;7.7129,9.3696,0;5.7384,7.366,0;5.6637,7.986,0;-4.1734,-1.4591,0;-4.7141,-1.7702,0;-2.0954,-2.7974,0;-2.2793,-2.2006,0;6.3564,9.1675,0;-3.3927,-1.4031,0;3.056,11.8924,0;3.8634,11.3023,0;3.7547,12.001,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.6896,8.6546,0;1.4969,8.0645,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;4.5653,10.1746,0;-1.298,-1.2531,0;

Duplicates CHEMBL5187703

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187703.sdf

Formula	C₃₄H₄₅Br₂N₇O₄
MW	775.58
InChIKey	TVDBKRHSAVZSSQ-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	12
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	6.55
logP	6.7073
PSA	132.91
MR	192.047
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.01256
PM7_Total_Energy_ev	-7712.89342
PM7_Electronic_Energy_ev	-93512.39113
PM7_Dipole_Debye	9.93786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	573
PM7_COSMO_Volue_cubic_ang	854.18
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	2.8794099726775957
OPENEYE_Name	5-bromo-1-[3-[4-[[5-bromo-3-(cycloheptanecarbonylamino)-4-methyl-2-oxo-1-pyridyl]methyl]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)Cn4cc(c(c(c4=O)NC(=O)C5CCCCCC5)C)Br
Canonical_SMILES	O=C(C1CCCCCC1)Nc1c(C)c(Br)cn(c1=O)Cc1nnn(c1)CCCn1c(C)c(Br)cc(c1=O)C(=O)NC1CCCCCC1
InChI	1/C34H45Br2N7O4/c1-22-29(36)21-41(34(47)30(22)38-31(44)24-12-7-3-4-8-13-24)19-26-20-42(40-39-26)16-11-17-43-23(2)28(35)18-27(33(43)46)32(45)37-25-14-9-5-6-10-15-25/h18,20-21,24-25H,3-17,19H2,1-2H3,(H,37,45)(H,38,44)/f/h37-38H
InChI_3D	1S/C34H45Br2N7O4/c1-22-29(36)21-41(34(47)30(22)38-31(44)24-12-7-3-4-8-13-24)19-26-20-42(40-39-26)16-11-17-43-23(2)28(35)18-27(33(43)46)32(45)37-25-14-9-5-6-10-15-25/h18,20-21,24-25H,3-17,19H2,1-2H3,(H,37,45)(H,38,44)
AuxInfo	1/1/N:29,30,15,16,17,18,19,20,21,22,32,23,24,25,26,33,34,3,31,1,4,6,10,27,28,2,5,8,9,7,14,13,11,12,46,47,41,40,35,36,38,37,39,45,44,42,43/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s32;s32;s2;d35;s1s33s36;s4s12s31;s10s11s34;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;s40;s41;/rC:.8082,6.6,0;.5032,7.5522,0;;1.2825,10.0887,0;-.8675,.4975,0;2.8696,10.79,0;3.2764,9.8765,0;.8675,.4975,0;1.8757,10.9002,0;.8675,1.5027,0;-.8675,1.5027,0;2.6833,9.0649,0;-1.7328,-.0038,0;4.6763,8.8564,0;8.3378,7.4842,0;7.6335,6.7742,0;-4.518,-3.7468,0;-3.5858,-4.1089,0;8.2185,8.4842,0;6.6321,6.8796,0;-4.8158,-2.7848,0;-2.7139,-3.6053,0;7.3623,9.013,0;6.0888,7.7227,0;-4.2488,-1.9534,0;-2.5605,-2.6141,0;6.4164,8.6711,0;-3.2456,-1.881,0;3.4597,11.5973,0;2.3856,2.3732,0;1.0932,8.3596,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;-.4983,7.5538,0;-.8116,6.6024,0;0,6.0104,0;1.6833,9.1669,0;0,2.0104,0;4.2708,9.7705,0;-1.7313,-1.0038,0;-1.735,2.0001,0;3.0901,8.1514,0;-2.5995,.495,0;4.0874,8.0482,0;1.7328,-.0038,0;1.4729,11.8155,0;1.2836,6.4449,0;0,-.5,0;.7856,10.1438,0;8.8088,7.652,0;8.6059,7.0621,0;8.0583,6.5104,0;7.4714,6.3012,0;-5.0165,-3.7851,0;-4.5912,-4.2414,0;-3.8665,-4.5227,0;-3.2453,-4.475,0;8.3802,8.9573,0;8.7157,8.4316,0;6.6924,6.3832,0;6.1619,6.7097,0;-5.156,-2.4184,0;-5.2487,-3.0351,0;-2.5671,-4.0833,0;-2.2152,-3.5692,0;7.0924,9.4339,0;7.7129,9.3696,0;5.7384,7.366,0;5.6637,7.986,0;-4.1734,-1.4591,0;-4.7141,-1.7702,0;-2.0954,-2.7974,0;-2.2793,-2.2006,0;6.3564,9.1675,0;-3.3927,-1.4031,0;3.056,11.8924,0;3.8634,11.3023,0;3.7547,12.001,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.6896,8.6546,0;1.4969,8.0645,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;4.5653,10.1746,0;-1.298,-1.2531,0;
Duplicates	CHEMBL5187703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187703.sdf