CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192851_s0_p0_t0 (2535297)

Formula C₃₇H₅₀Br₃N₁₁O₁₆

MW 1144.58

InChIKey ZTTISMDSCKMORE-UWMZROTFNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 17

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -4.21

logP 1.7227

PSA 457.61

MR 239.001

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.01545

PM7_Total_Energy_ev -12662.27367

PM7_Electronic_Energy_ev -167794.07664

PM7_Dipole_Debye 9.47974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 782.79

PM7_COSMO_Volue_cubic_ang 1134.81

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.812654504143277

OPENEYE_Name (4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-amino-6-[[2-(5,6,7-tribromobenzotriazol-1-ium-3-id-4-yl)acetyl]amino]hexanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoic acid

SMILES c1(c2c(c(c(c1Br)Br)Br)[nH+]n[n-]2)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)N

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(c2c1[nH]n[nH]2)Br)N)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,(H13,42,43,44,45,46,47,48,49,50,51,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/f/h43-48,50,54,56,58,60H,42H2

InChI_3D 1S/C37H51Br3N11O16/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/h16-21,50,52H,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,49,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t16-,17+,18+,19+,20+,21+/m0/s1

AuxInfo 1/6/N:27,28,29,23,26,24,25,19,22,20,21,30,18,31,1,36,32,35,33,34,37,7,14,17,15,16,4,6,5,2,3,8,12,9,10,11,13,65,67,66,42,41,43,44,46,45,47,48,38,40,39,64,49,56,60,59,63,57,61,58,62,50,54,51,52,53,55/E:(54,55)(56,57)(58,59)(60,61)/F:27,28,29,23,26,24,25,19,22,20,21,30,18,31,1,36,32,35,33,34,37,7,14,17,15,16,4,6,5,2,3,8,12,9,10,11,13,65,67,66,42,41,43,44,46,45,47,48,38,40,39,64,49,60,56,63,59,61,57,62,58,50,54,51,52,53,55/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNNNNNNNOOOOOOOOOOOOOOOOBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;;;;;;;;;;s1s7;s14;s15;s16;s17;s19;s20;s21;s22;;s27;s27;s28;;s8s23;s9s24;s10s25;s11s26;s12s29;s13s31;s2;s38;s3d39;s8;s36;s7s30;s9s32;s10s33;s12s35;s13s34;s11s37;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s14;s15;s16;s17;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;s42;s43;s44;s45;s46;s47;s48;s60;s61;s62;s63;s64;/rC:.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;;.868,1.5137,0;0,1.0058,0;.8669,-2.4979,0;6.8633,-8.7692,0;4.9965,-10.2682,0;3.4954,-12.1334,0;-.8702,-11.4969,0;-.0028,-8.9974,0;.9949,-12.998,0;4.8645,-6.7681,0;7.9959,-11.2699,0;2.4937,-15.1328,0;-3.8697,-10.4952,0;.8674,-1.4979,0;4.8639,-7.7681,0;6.9959,-11.2693,0;2.4943,-14.1328,0;-2.8697,-10.4958,0;4.8633,-8.7681,0;5.9959,-11.2687,0;2.4949,-13.1328,0;-1.8697,-10.4964,0;-.0011,-5.9974,0;-.0006,-4.9974,0;-.0017,-6.9974,0;0,-3.9974,0;-.0056,-13.9974,0;5.8633,-8.7687,0;4.9959,-11.2682,0;2.4954,-12.1328,0;-.8697,-10.4969,0;-.0023,-7.9974,0;-.0051,-12.9974,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;7.3638,-7.9035,0;.9977,-7.998,0;.0006,-2.9974,0;5.8628,-9.7687,0;3.9959,-11.2676,0;-.8691,-9.4969,0;1.4954,-12.1322,0;-.0045,-11.9974,0;1.7326,-2.9984,0;7.3629,-9.6355,0;4.1307,-9.7677,0;3.9949,-12.9997,0;-1.7366,-11.9964,0;.8629,-9.4979,0;1.4944,-13.8643,0;5.7308,-6.2686,0;8.4954,-12.1362,0;1.6274,-15.6323,0;-4.3692,-9.6289,0;3.9987,-6.2676,0;8.4964,-10.4041,0;3.3595,-15.6333,0;-4.3702,-11.361,0;-.0062,-14.9974,0;-.8653,-.5012,0;.868,2.5137,0;-.8675,1.5033,0;.3674,-1.4976,0;1.3674,-1.4982,0;5.3639,-7.7684,0;4.3639,-7.7678,0;6.9962,-10.7693,0;6.9956,-11.7693,0;1.9943,-14.1325,0;2.9943,-14.1331,0;-2.8694,-9.9958,0;-2.87,-10.9958,0;4.8631,-9.2681,0;4.3633,-8.7678,0;5.9962,-10.7687,0;5.9956,-11.7687,0;1.9949,-13.1325,0;2.9949,-13.1331,0;-1.8694,-9.9964,0;-1.87,-10.9964,0;-.5011,-5.9971,0;.4989,-5.9977,0;.4994,-4.9977,0;-.5006,-4.9971,0;-.5017,-6.9971,0;.4983,-6.9977,0;.5,-3.9977,0;-.5,-3.9971,0;.4944,-13.9977,0;-.5056,-13.9971,0;5.8636,-8.2687,0;4.9956,-11.7682,0;2.4957,-11.6328,0;-.3697,-10.4972,0;-.5023,-7.9971,0;-.5051,-12.9971,0;2.8483,1.7923,0;7.1141,-7.4703,0;7.8638,-7.9038,0;1.2475,-8.4311,0;1.248,-7.5651,0;-.4323,-2.7472,0;6.2956,-10.0189,0;3.7462,-10.8345,0;-1.302,-9.2467,0;1.2457,-11.6991,0;.4286,-11.7477,0;3.999,-5.7676,0;8.9964,-10.4044,0;3.3592,-16.1333,0;-4.8702,-11.3607,0;.4267,-15.2477,0;

Duplicates CHEMBL5192851_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t0.sdf

Formula	C₃₇H₅₀Br₃N₁₁O₁₆
MW	1144.58
InChIKey	ZTTISMDSCKMORE-UWMZROTFNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	17
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-4.21
logP	1.7227
PSA	457.61
MR	239.001
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.01545
PM7_Total_Energy_ev	-12662.27367
PM7_Electronic_Energy_ev	-167794.07664
PM7_Dipole_Debye	9.47974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	782.79
PM7_COSMO_Volue_cubic_ang	1134.81
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.812654504143277
OPENEYE_Name	(4~{R})-5-amino-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-amino-6-[[2-(5,6,7-tribromobenzotriazol-1-ium-3-id-4-yl)acetyl]amino]hexanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoic acid
SMILES	c1(c2c(c(c(c1Br)Br)Br)[nH+]n[n-]2)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)N
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(c2c1[nH]n[nH]2)Br)N)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,(H13,42,43,44,45,46,47,48,49,50,51,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/f/h43-48,50,54,56,58,60H,42H2
InChI_3D	1S/C37H51Br3N11O16/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/h16-21,50,52H,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,49,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t16-,17+,18+,19+,20+,21+/m0/s1
AuxInfo	1/6/N:27,28,29,23,26,24,25,19,22,20,21,30,18,31,1,36,32,35,33,34,37,7,14,17,15,16,4,6,5,2,3,8,12,9,10,11,13,65,67,66,42,41,43,44,46,45,47,48,38,40,39,64,49,56,60,59,63,57,61,58,62,50,54,51,52,53,55/E:(54,55)(56,57)(58,59)(60,61)/F:27,28,29,23,26,24,25,19,22,20,21,30,18,31,1,36,32,35,33,34,37,7,14,17,15,16,4,6,5,2,3,8,12,9,10,11,13,65,67,66,42,41,43,44,46,45,47,48,38,40,39,64,49,60,56,63,59,61,57,62,58,50,54,51,52,53,55/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNNNNNNNOOOOOOOOOOOOOOOOBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;;;;;;;;;;s1s7;s14;s15;s16;s17;s19;s20;s21;s22;;s27;s27;s28;;s8s23;s9s24;s10s25;s11s26;s12s29;s13s31;s2;s38;s3d39;s8;s36;s7s30;s9s32;s10s33;s12s35;s13s34;s11s37;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s14;s15;s16;s17;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;s42;s43;s44;s45;s46;s47;s48;s60;s61;s62;s63;s64;/rC:.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;;.868,1.5137,0;0,1.0058,0;.8669,-2.4979,0;6.8633,-8.7692,0;4.9965,-10.2682,0;3.4954,-12.1334,0;-.8702,-11.4969,0;-.0028,-8.9974,0;.9949,-12.998,0;4.8645,-6.7681,0;7.9959,-11.2699,0;2.4937,-15.1328,0;-3.8697,-10.4952,0;.8674,-1.4979,0;4.8639,-7.7681,0;6.9959,-11.2693,0;2.4943,-14.1328,0;-2.8697,-10.4958,0;4.8633,-8.7681,0;5.9959,-11.2687,0;2.4949,-13.1328,0;-1.8697,-10.4964,0;-.0011,-5.9974,0;-.0006,-4.9974,0;-.0017,-6.9974,0;0,-3.9974,0;-.0056,-13.9974,0;5.8633,-8.7687,0;4.9959,-11.2682,0;2.4954,-12.1328,0;-.8697,-10.4969,0;-.0023,-7.9974,0;-.0051,-12.9974,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;7.3638,-7.9035,0;.9977,-7.998,0;.0006,-2.9974,0;5.8628,-9.7687,0;3.9959,-11.2676,0;-.8691,-9.4969,0;1.4954,-12.1322,0;-.0045,-11.9974,0;1.7326,-2.9984,0;7.3629,-9.6355,0;4.1307,-9.7677,0;3.9949,-12.9997,0;-1.7366,-11.9964,0;.8629,-9.4979,0;1.4944,-13.8643,0;5.7308,-6.2686,0;8.4954,-12.1362,0;1.6274,-15.6323,0;-4.3692,-9.6289,0;3.9987,-6.2676,0;8.4964,-10.4041,0;3.3595,-15.6333,0;-4.3702,-11.361,0;-.0062,-14.9974,0;-.8653,-.5012,0;.868,2.5137,0;-.8675,1.5033,0;.3674,-1.4976,0;1.3674,-1.4982,0;5.3639,-7.7684,0;4.3639,-7.7678,0;6.9962,-10.7693,0;6.9956,-11.7693,0;1.9943,-14.1325,0;2.9943,-14.1331,0;-2.8694,-9.9958,0;-2.87,-10.9958,0;4.8631,-9.2681,0;4.3633,-8.7678,0;5.9962,-10.7687,0;5.9956,-11.7687,0;1.9949,-13.1325,0;2.9949,-13.1331,0;-1.8694,-9.9964,0;-1.87,-10.9964,0;-.5011,-5.9971,0;.4989,-5.9977,0;.4994,-4.9977,0;-.5006,-4.9971,0;-.5017,-6.9971,0;.4983,-6.9977,0;.5,-3.9977,0;-.5,-3.9971,0;.4944,-13.9977,0;-.5056,-13.9971,0;5.8636,-8.2687,0;4.9956,-11.7682,0;2.4957,-11.6328,0;-.3697,-10.4972,0;-.5023,-7.9971,0;-.5051,-12.9971,0;2.8483,1.7923,0;7.1141,-7.4703,0;7.8638,-7.9038,0;1.2475,-8.4311,0;1.248,-7.5651,0;-.4323,-2.7472,0;6.2956,-10.0189,0;3.7462,-10.8345,0;-1.302,-9.2467,0;1.2457,-11.6991,0;.4286,-11.7477,0;3.999,-5.7676,0;8.9964,-10.4044,0;3.3592,-16.1333,0;-4.8702,-11.3607,0;.4267,-15.2477,0;
Duplicates	CHEMBL5192851_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192851_s0_p0_t0.sdf