CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192851_s0_p0_t1 (2535298)

Formula C₃₇H₄₇Br₃N₁₁O₁₆

MW 1141.55

InChIKey UBLIGMBRLOJZPG-CVEDOIGPNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 118

Number_Heavy_Atoms 67

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 42

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 27

HB_Donor 14

HB_Acceptor 18

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -1.37

logP 0.0914

PSA 456.33

MR 239.296

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -664.3911

PM7_Total_Energy_ev -12623.15412

PM7_Electronic_Energy_ev -164340.20776

PM7_Dipole_Debye 74.43547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.055

PM7_LUMO_Energy_ev 2.894

PM7_COSMO_Area_square_ang 747.35

PM7_COSMO_Volue_cubic_ang 1128.54

PM7_Electron_Affinity_ev -2.894

PM7_Ionization_Energy_ev 2.055

PM7_Energy_Gap_ev 4.949

PM7_Global_Hardness_ev 2.4745

PM7_Global_Softness_ev 0.404122044857547

PM7_Chemical_Potential_ev 0.4195

PM7_Electronigativity_ev -0.4195

PM7_Back_Donation_Energy_ev -0.618625

PM7_Electrophilicity_ev 0.03555874924227117

OPENEYE_Name (4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-6-[[2-(5,6,7-tribromo-2~{H}-benzotriazol-4-yl)acetyl]amino]hexanoyl]amino]-4-carboxylato-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-5-oxo-pentanoate

SMILES c1(c2c(c(c(c1Br)Br)Br)n[nH]n2)CC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CO)CCC(=O)[O-])[NH3+]

Canonical_SMILES OC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1c(Br)c(Br)c(c2c1n[nH]n2)Br)[NH3+])CCC(=O)O

InChI 1/C37H50Br3N11O16/c38-27-15(30-31(50-51-49-30)29(40)28(27)39)13-22(53)43-12-2-1-3-16(41)33(63)45-18(5-9-24(56)57)36(66)48-21(14-52)37(67)47-20(7-11-26(60)61)35(65)46-19(6-10-25(58)59)34(64)44-17(32(42)62)4-8-23(54)55/h16-21,52H,1-14,41H2,(H2,42,62)(H,43,53)(H,44,64)(H,45,63)(H,46,65)(H,47,67)(H,48,66)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,49,50,51)/p-3/fC37H47Br3N11O16/h41,43-48,51H,42H2/q-3

InChI_3D 1S/C37H50Br3N11O16/c38-27-15(30-31(50-51-49-30)29(40)28(27)39)13-22(53)43-12-2-1-3-16(41)33(63)45-18(5-9-24(56)57)36(66)48-21(14-52)37(67)47-20(7-11-26(60)61)35(65)46-19(6-10-25(58)59)34(64)44-17(32(42)62)4-8-23(54)55/h16-21,52H,1-14,41H2,(H2,42,62)(H,43,53)(H,44,64)(H,45,63)(H,46,65)(H,47,67)(H,48,66)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,49,50,51)/p+1/t16-,17+,18+,19+,20+,21+/m0/s1

AuxInfo 1/1/N:27,28,29,23,26,24,25,19,22,20,21,30,18,31,1,37,32,35,33,34,36,7,14,17,15,16,4,6,5,2,3,8,13,9,10,11,12,65,67,66,48,41,42,43,47,44,45,46,38,39,40,64,53,49,60,52,63,50,61,51,62,54,59,55,56,57,58/E:(54,55)(56,57)(58,59)(60,61)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+O-O-O-O-OOOOOOOOOOOOBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d1;s3;s4d5;;;;;;;;;;;;s1s7;s14;s15;s16;s17;s19;s20;s21;s22;;s27;s27;s28;;s8s23;s9s24;s10s25;s11s26;s12s31;s13s29;d2;d3;s38s39;s8;s7s30;s9s32;s10s33;s12s34;s11s36;s13s35;s37;s14;s15;s16;s17;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s31;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;s31;s32;s33;s34;s35;s36;s37;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s48;s48;s64;/rC:.868,.5079,0;1.736,0,0;1.736,-1.0071,0;;.868,-1.5037,0;0,-1.0058,0;.868,2.5079,0;15.234,7.1419,0;12.734,8.0079,0;10.234,7.1419,0;5.234,8.8739,0;7.734,8.0079,0;2.734,8.0079,0;14.234,4.1419,0;11.734,11.0079,0;9.234,4.1419,0;4.234,11.8739,0;.868,1.5079,0;14.234,5.1419,0;11.734,10.0079,0;9.234,5.1419,0;4.234,10.8739,0;14.234,6.1419,0;11.734,9.0079,0;9.234,6.1419,0;4.234,9.8739,0;1.734,6.0079,0;1.734,5.0079,0;1.734,7.0079,0;1.734,4.0079,0;6.734,9.0079,0;14.234,7.1419,0;11.734,8.0079,0;9.234,7.1419,0;4.234,8.8739,0;6.734,8.0079,0;1.734,8.0079,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;15.734,8.0079,0;1.734,3.0079,0;13.234,7.1419,0;10.734,8.0079,0;8.234,7.1419,0;5.734,8.0079,0;3.234,8.8739,0;1.734,9.0079,0;13.368,3.6419,0;12.6001,11.5079,0;10.1001,3.6419,0;5.1001,12.3739,0;.002,3.0079,0;15.734,6.2758,0;13.234,8.8739,0;10.734,6.2758,0;5.734,9.7399,0;8.234,8.8739,0;3.234,7.1419,0;15.1001,3.6419,0;10.868,11.5079,0;8.368,3.6419,0;3.368,12.3739,0;6.734,10.0079,0;-.8675,.4975,0;.8674,-2.5037,0;-.8653,-1.507,0;.368,1.5079,0;1.368,1.5079,0;14.734,5.1419,0;13.734,5.1419,0;11.234,10.0079,0;12.234,10.0079,0;8.734,5.1419,0;9.734,5.1419,0;3.734,10.8739,0;4.734,10.8739,0;14.734,6.1419,0;13.734,6.1419,0;11.234,9.0079,0;12.234,9.0079,0;8.734,6.1419,0;9.734,6.1419,0;3.734,9.8739,0;4.734,9.8739,0;2.234,6.0079,0;1.234,6.0079,0;1.234,5.0079,0;2.234,5.0079,0;2.234,7.0079,0;1.234,7.0079,0;1.234,4.0079,0;2.234,4.0079,0;7.234,9.0079,0;6.234,9.0079,0;14.234,7.6419,0;11.734,7.5079,0;9.234,7.6419,0;4.234,8.3739,0;6.734,7.5079,0;1.234,8.0079,0;3.7858,-.5036,0;16.234,8.0079,0;15.484,8.4409,0;2.167,2.7579,0;12.984,6.7089,0;10.484,8.4409,0;7.984,6.7089,0;5.484,7.5749,0;2.984,9.3069,0;2.234,9.0079,0;1.234,9.0079,0;1.734,9.5079,0;7.167,10.2579,0;

Duplicates CHEMBL5192851_s0_p0_t1;CHEMBL5192851_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t1.sdf

Formula	C₃₇H₄₇Br₃N₁₁O₁₆
MW	1141.55
InChIKey	UBLIGMBRLOJZPG-CVEDOIGPNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	118
Number_Heavy_Atoms	67
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	42
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	27
HB_Donor	14
HB_Acceptor	18
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-1.37
logP	0.0914
PSA	456.33
MR	239.296
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-664.3911
PM7_Total_Energy_ev	-12623.15412
PM7_Electronic_Energy_ev	-164340.20776
PM7_Dipole_Debye	74.43547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.055
PM7_LUMO_Energy_ev	2.894
PM7_COSMO_Area_square_ang	747.35
PM7_COSMO_Volue_cubic_ang	1128.54
PM7_Electron_Affinity_ev	-2.894
PM7_Ionization_Energy_ev	2.055
PM7_Energy_Gap_ev	4.949
PM7_Global_Hardness_ev	2.4745
PM7_Global_Softness_ev	0.404122044857547
PM7_Chemical_Potential_ev	0.4195
PM7_Electronigativity_ev	-0.4195
PM7_Back_Donation_Energy_ev	-0.618625
PM7_Electrophilicity_ev	0.03555874924227117
OPENEYE_Name	(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-6-[[2-(5,6,7-tribromo-2~{H}-benzotriazol-4-yl)acetyl]amino]hexanoyl]amino]-4-carboxylato-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-5-oxo-pentanoate
SMILES	c1(c2c(c(c(c1Br)Br)Br)n[nH]n2)CC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CO)CCC(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1c(Br)c(Br)c(c2c1n[nH]n2)Br)[NH3+])CCC(=O)O
InChI	1/C37H50Br3N11O16/c38-27-15(30-31(50-51-49-30)29(40)28(27)39)13-22(53)43-12-2-1-3-16(41)33(63)45-18(5-9-24(56)57)36(66)48-21(14-52)37(67)47-20(7-11-26(60)61)35(65)46-19(6-10-25(58)59)34(64)44-17(32(42)62)4-8-23(54)55/h16-21,52H,1-14,41H2,(H2,42,62)(H,43,53)(H,44,64)(H,45,63)(H,46,65)(H,47,67)(H,48,66)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,49,50,51)/p-3/fC37H47Br3N11O16/h41,43-48,51H,42H2/q-3
InChI_3D	1S/C37H50Br3N11O16/c38-27-15(30-31(50-51-49-30)29(40)28(27)39)13-22(53)43-12-2-1-3-16(41)33(63)45-18(5-9-24(56)57)36(66)48-21(14-52)37(67)47-20(7-11-26(60)61)35(65)46-19(6-10-25(58)59)34(64)44-17(32(42)62)4-8-23(54)55/h16-21,52H,1-14,41H2,(H2,42,62)(H,43,53)(H,44,64)(H,45,63)(H,46,65)(H,47,67)(H,48,66)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,49,50,51)/p+1/t16-,17+,18+,19+,20+,21+/m0/s1
AuxInfo	1/1/N:27,28,29,23,26,24,25,19,22,20,21,30,18,31,1,37,32,35,33,34,36,7,14,17,15,16,4,6,5,2,3,8,13,9,10,11,12,65,67,66,48,41,42,43,47,44,45,46,38,39,40,64,53,49,60,52,63,50,61,51,62,54,59,55,56,57,58/E:(54,55)(56,57)(58,59)(60,61)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+O-O-O-O-OOOOOOOOOOOOBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d1;s3;s4d5;;;;;;;;;;;;s1s7;s14;s15;s16;s17;s19;s20;s21;s22;;s27;s27;s28;;s8s23;s9s24;s10s25;s11s26;s12s31;s13s29;d2;d3;s38s39;s8;s7s30;s9s32;s10s33;s12s34;s11s36;s13s35;s37;s14;s15;s16;s17;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s31;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;s31;s32;s33;s34;s35;s36;s37;s40;s41;s41;s42;s43;s44;s45;s46;s47;s48;s48;s48;s64;/rC:.868,.5079,0;1.736,0,0;1.736,-1.0071,0;;.868,-1.5037,0;0,-1.0058,0;.868,2.5079,0;15.234,7.1419,0;12.734,8.0079,0;10.234,7.1419,0;5.234,8.8739,0;7.734,8.0079,0;2.734,8.0079,0;14.234,4.1419,0;11.734,11.0079,0;9.234,4.1419,0;4.234,11.8739,0;.868,1.5079,0;14.234,5.1419,0;11.734,10.0079,0;9.234,5.1419,0;4.234,10.8739,0;14.234,6.1419,0;11.734,9.0079,0;9.234,6.1419,0;4.234,9.8739,0;1.734,6.0079,0;1.734,5.0079,0;1.734,7.0079,0;1.734,4.0079,0;6.734,9.0079,0;14.234,7.1419,0;11.734,8.0079,0;9.234,7.1419,0;4.234,8.8739,0;6.734,8.0079,0;1.734,8.0079,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;15.734,8.0079,0;1.734,3.0079,0;13.234,7.1419,0;10.734,8.0079,0;8.234,7.1419,0;5.734,8.0079,0;3.234,8.8739,0;1.734,9.0079,0;13.368,3.6419,0;12.6001,11.5079,0;10.1001,3.6419,0;5.1001,12.3739,0;.002,3.0079,0;15.734,6.2758,0;13.234,8.8739,0;10.734,6.2758,0;5.734,9.7399,0;8.234,8.8739,0;3.234,7.1419,0;15.1001,3.6419,0;10.868,11.5079,0;8.368,3.6419,0;3.368,12.3739,0;6.734,10.0079,0;-.8675,.4975,0;.8674,-2.5037,0;-.8653,-1.507,0;.368,1.5079,0;1.368,1.5079,0;14.734,5.1419,0;13.734,5.1419,0;11.234,10.0079,0;12.234,10.0079,0;8.734,5.1419,0;9.734,5.1419,0;3.734,10.8739,0;4.734,10.8739,0;14.734,6.1419,0;13.734,6.1419,0;11.234,9.0079,0;12.234,9.0079,0;8.734,6.1419,0;9.734,6.1419,0;3.734,9.8739,0;4.734,9.8739,0;2.234,6.0079,0;1.234,6.0079,0;1.234,5.0079,0;2.234,5.0079,0;2.234,7.0079,0;1.234,7.0079,0;1.234,4.0079,0;2.234,4.0079,0;7.234,9.0079,0;6.234,9.0079,0;14.234,7.6419,0;11.734,7.5079,0;9.234,7.6419,0;4.234,8.3739,0;6.734,7.5079,0;1.234,8.0079,0;3.7858,-.5036,0;16.234,8.0079,0;15.484,8.4409,0;2.167,2.7579,0;12.984,6.7089,0;10.484,8.4409,0;7.984,6.7089,0;5.484,7.5749,0;2.984,9.3069,0;2.234,9.0079,0;1.234,9.0079,0;1.734,9.5079,0;7.167,10.2579,0;
Duplicates	CHEMBL5192851_s0_p0_t1;CHEMBL5192851_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t1.sdf