CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190442 (2532666)

Formula C₃₄H₄₂Br₄N₈O₁₅

MW 1122.37

InChIKey GCBUUDWHZBKOOM-AFEIIDTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 61

Number_Rings 2

Number_Bonds 104

Rotat_Bonds 38

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 23

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -2.01

logP 3.8218

PSA 372.71

MR 225.049

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -642.36835

PM7_Total_Energy_ev -11555.89967

PM7_Electronic_Energy_ev -148133.30114

PM7_Dipole_Debye 5.57099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 703.97

PM7_COSMO_Volue_cubic_ang 1056.48

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.2652102537545313

OPENEYE_Name (2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-4-carboxy-2-[[4-oxo-4-[3-[(4,5,6,7-tetrabromo-1~{H}-benzimidazol-2-yl)amino]propylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid

SMILES c12c(c(c(c(c1Br)Br)Br)Br)[nH]c(n2)NCCCNC(=O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O

Canonical_SMILES O=C(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)NCCCNc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br

InChI 1/C34H42Br4N8O15/c35-24-25(36)27(38)29-28(26(24)37)45-34(46-29)40-13-1-12-39-18(47)6-7-19(48)41-14(2-8-20(49)50)30(57)42-15(3-9-21(51)52)31(58)43-16(4-10-22(53)54)32(59)44-17(33(60)61)5-11-23(55)56/h14-17H,1-13H2,(H,39,47)(H,41,48)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,60,61)(H2,40,45,46)/f/h39-45,49,51,53,55,60H

InChI_3D 1S/C34H42Br4N8O15/c35-24-25(36)27(38)29-28(26(24)37)45-34(46-29)40-13-1-12-39-18(47)6-7-19(48)41-14(2-8-20(49)50)30(57)42-15(3-9-21(51)52)31(58)43-16(4-10-22(53)54)32(59)44-17(33(60)61)5-11-23(55)56/h14-17H,1-13H2,(H,39,47)(H,41,48)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,60,61)(H2,40,45,46)/t14-,15-,16-,17-/m0/s1

AuxInfo 1/1/N:28,24,25,26,27,18,19,20,21,22,23,30,29,31,32,33,34,8,9,13,14,15,16,5,6,3,4,1,2,10,11,12,17,7,60,61,58,59,38,37,39,40,41,42,35,36,43,44,48,53,49,54,50,55,51,56,45,46,47,52,57/E:(24,25)(26,27)(28,29)(35,36)(37,38)(45,46)(49,50)(51,52)(53,54)(55,56)(60,61)/F:28,24,25,26,27,18,19,20,21,22,23,30,29,31,32,33,34,8,9,13,14,15,16,6,5,4,3,2,1,10,11,12,17,7,61,60,59,58,38,37,39,40,41,42,36,35,43,44,53,48,54,49,55,50,56,51,45,46,47,57,52/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;s8;s9s18;s13;s14;s15;s16;s20;s21;s22;s23;;s28;s28;s10s24;s11s25;s12s26;s17s27;s1d7;s2s7;s7s29;s8s30;s9s31;s10s32;s11s33;s12s34;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s13;s14;s15;s16;s17;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s38;s39;s40;s41;s42;s53;s54;s55;s56;s57;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;5.7855,4.8325,0;7.2854,7.4306,0;7.7852,10.0287,0;9.7851,11.7609,0;10.285,14.359,0;4.6871,10.6625,0;11.8834,9.395,0;7.1869,14.9928,0;13.2848,17.8233,0;12.651,14.7252,0;6.2855,5.6985,0;6.7854,6.5646,0;5.5532,10.1626,0;11.0173,9.895,0;8.0529,14.4929,0;12.7848,16.9572,0;6.4192,9.6626,0;10.1512,10.3949,0;8.919,13.9929,0;12.2849,16.0912,0;5.2857,2.2344,0;4.7857,1.3683,0;5.7856,3.1004,0;7.2853,9.1627,0;9.2852,10.8949,0;9.785,13.493,0;11.7849,15.2251,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.2856,3.9665,0;6.7853,8.2966,0;8.7852,10.0288,0;9.2851,12.6269,0;11.285,14.3591,0;4.7855,4.8324,0;8.2854,7.4307,0;7.2852,10.8947,0;10.7851,11.761,0;9.7849,15.225,0;3.8211,10.1625,0;12.7493,9.8951,0;6.3209,14.4928,0;14.2848,17.8234,0;12.6511,13.7252,0;4.6871,11.6625,0;11.8834,8.395,0;7.1868,15.9928,0;12.7847,18.6893,0;13.517,15.2252,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;6.7185,5.4486,0;5.8525,5.9485,0;7.2185,6.3146,0;6.3524,6.8146,0;5.3032,9.7296,0;5.8032,10.5956,0;10.7673,9.4619,0;11.2673,10.328,0;7.803,14.0598,0;8.3029,14.9259,0;13.2179,16.7073,0;12.3518,17.2072,0;6.1693,9.2296,0;6.6692,10.0957,0;9.9013,9.9619,0;10.4012,10.8279,0;8.669,13.5599,0;9.169,14.4259,0;12.7179,15.8412,0;11.8519,16.3412,0;4.8527,2.4843,0;5.7187,1.9844,0;5.2188,1.1183,0;4.3527,1.6183,0;5.3526,3.3504,0;6.2187,2.8504,0;7.7183,8.9127,0;8.8522,11.1448,0;10.2181,13.243,0;11.3519,15.4751,0;2.8483,1.7923,0;4.5358,.0693,0;6.7856,3.9665,0;6.2853,8.2966,0;9.0353,9.5958,0;8.7851,12.6269,0;11.535,13.9261,0;4.254,11.9125,0;12.3164,8.145,0;6.7538,16.2428,0;13.0347,19.1223,0;13.95,14.9753,0;

Duplicates CHEMBL5190442

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190442.sdf

Formula	C₃₄H₄₂Br₄N₈O₁₅
MW	1122.37
InChIKey	GCBUUDWHZBKOOM-AFEIIDTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	61
Number_Rings	2
Number_Bonds	104
Rotat_Bonds	38
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	23
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-2.01
logP	3.8218
PSA	372.71
MR	225.049
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-642.36835
PM7_Total_Energy_ev	-11555.89967
PM7_Electronic_Energy_ev	-148133.30114
PM7_Dipole_Debye	5.57099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	703.97
PM7_COSMO_Volue_cubic_ang	1056.48
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.2652102537545313
OPENEYE_Name	(2~{S})-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-4-carboxy-2-[[(2~{S})-4-carboxy-2-[[4-oxo-4-[3-[(4,5,6,7-tetrabromo-1~{H}-benzimidazol-2-yl)amino]propylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)[nH]c(n2)NCCCNC(=O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O
Canonical_SMILES	O=C(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)NCCCNc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br
InChI	1/C34H42Br4N8O15/c35-24-25(36)27(38)29-28(26(24)37)45-34(46-29)40-13-1-12-39-18(47)6-7-19(48)41-14(2-8-20(49)50)30(57)42-15(3-9-21(51)52)31(58)43-16(4-10-22(53)54)32(59)44-17(33(60)61)5-11-23(55)56/h14-17H,1-13H2,(H,39,47)(H,41,48)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,60,61)(H2,40,45,46)/f/h39-45,49,51,53,55,60H
InChI_3D	1S/C34H42Br4N8O15/c35-24-25(36)27(38)29-28(26(24)37)45-34(46-29)40-13-1-12-39-18(47)6-7-19(48)41-14(2-8-20(49)50)30(57)42-15(3-9-21(51)52)31(58)43-16(4-10-22(53)54)32(59)44-17(33(60)61)5-11-23(55)56/h14-17H,1-13H2,(H,39,47)(H,41,48)(H,42,57)(H,43,58)(H,44,59)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,60,61)(H2,40,45,46)/t14-,15-,16-,17-/m0/s1
AuxInfo	1/1/N:28,24,25,26,27,18,19,20,21,22,23,30,29,31,32,33,34,8,9,13,14,15,16,5,6,3,4,1,2,10,11,12,17,7,60,61,58,59,38,37,39,40,41,42,35,36,43,44,48,53,49,54,50,55,51,56,45,46,47,52,57/E:(24,25)(26,27)(28,29)(35,36)(37,38)(45,46)(49,50)(51,52)(53,54)(55,56)(60,61)/F:28,24,25,26,27,18,19,20,21,22,23,30,29,31,32,33,34,8,9,13,14,15,16,6,5,4,3,2,1,10,11,12,17,7,61,60,59,58,38,37,39,40,41,42,36,35,43,44,53,48,54,49,55,50,56,51,45,46,47,57,52/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;s8;s9s18;s13;s14;s15;s16;s20;s21;s22;s23;;s28;s28;s10s24;s11s25;s12s26;s17s27;s1d7;s2s7;s7s29;s8s30;s9s31;s10s32;s11s33;s12s34;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s13;s14;s15;s16;s17;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s38;s39;s40;s41;s42;s53;s54;s55;s56;s57;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;5.7855,4.8325,0;7.2854,7.4306,0;7.7852,10.0287,0;9.7851,11.7609,0;10.285,14.359,0;4.6871,10.6625,0;11.8834,9.395,0;7.1869,14.9928,0;13.2848,17.8233,0;12.651,14.7252,0;6.2855,5.6985,0;6.7854,6.5646,0;5.5532,10.1626,0;11.0173,9.895,0;8.0529,14.4929,0;12.7848,16.9572,0;6.4192,9.6626,0;10.1512,10.3949,0;8.919,13.9929,0;12.2849,16.0912,0;5.2857,2.2344,0;4.7857,1.3683,0;5.7856,3.1004,0;7.2853,9.1627,0;9.2852,10.8949,0;9.785,13.493,0;11.7849,15.2251,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.2856,3.9665,0;6.7853,8.2966,0;8.7852,10.0288,0;9.2851,12.6269,0;11.285,14.3591,0;4.7855,4.8324,0;8.2854,7.4307,0;7.2852,10.8947,0;10.7851,11.761,0;9.7849,15.225,0;3.8211,10.1625,0;12.7493,9.8951,0;6.3209,14.4928,0;14.2848,17.8234,0;12.6511,13.7252,0;4.6871,11.6625,0;11.8834,8.395,0;7.1868,15.9928,0;12.7847,18.6893,0;13.517,15.2252,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;6.7185,5.4486,0;5.8525,5.9485,0;7.2185,6.3146,0;6.3524,6.8146,0;5.3032,9.7296,0;5.8032,10.5956,0;10.7673,9.4619,0;11.2673,10.328,0;7.803,14.0598,0;8.3029,14.9259,0;13.2179,16.7073,0;12.3518,17.2072,0;6.1693,9.2296,0;6.6692,10.0957,0;9.9013,9.9619,0;10.4012,10.8279,0;8.669,13.5599,0;9.169,14.4259,0;12.7179,15.8412,0;11.8519,16.3412,0;4.8527,2.4843,0;5.7187,1.9844,0;5.2188,1.1183,0;4.3527,1.6183,0;5.3526,3.3504,0;6.2187,2.8504,0;7.7183,8.9127,0;8.8522,11.1448,0;10.2181,13.243,0;11.3519,15.4751,0;2.8483,1.7923,0;4.5358,.0693,0;6.7856,3.9665,0;6.2853,8.2966,0;9.0353,9.5958,0;8.7851,12.6269,0;11.535,13.9261,0;4.254,11.9125,0;12.3164,8.145,0;6.7538,16.2428,0;13.0347,19.1223,0;13.95,14.9753,0;
Duplicates	CHEMBL5190442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190442.sdf