CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105941_p7 (6206)

Formula C₂₂H₂₀Br₂N₄O₃

MW 548.23

InChIKey MAPCTXNADQVUED-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.35

logP 3.5302

PSA 125.62

MR 127.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.50398

PM7_Total_Energy_ev -5045.99098

PM7_Electronic_Energy_ev -45275.57099

PM7_Dipole_Debye 14.30402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 414.05

PM7_COSMO_Volue_cubic_ang 526.26

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.803701819544773

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-azaniumyl-3-(5-bromo-1~{H}-indol-3-yl)propanoyl]amino]-3-(5-bromo-1~{H}-indol-3-yl)propanoate

SMILES c1cc(cc2c1[nH]cc2CC(C(=O)NC(C(=O)[O-])Cc3c[nH]c4c3cc(cc4)Br)[NH3+])Br

Canonical_SMILES Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cc(Br)cc2)[NH3+]

InChI 1/C22H20Br2N4O3/c23-13-1-3-18-15(7-13)11(9-26-18)5-17(25)21(29)28-20(22(30)31)6-12-10-27-19-4-2-14(24)8-16(12)19/h1-4,7-10,17,20,26-27H,5-6,25H2,(H,28,29)(H,30,31)/f/h25,28H

InChI_3D 1S/C22H20Br2N4O3/c23-13-1-3-18-15(7-13)11(9-26-18)5-17(25)21(29)28-20(22(30)31)6-12-10-27-19-4-2-14(24)8-16(12)19/h1-4,7-10,17,20,26-27H,5-6,25H2,(H,28,29)(H,30,31)/p+1/t17-,20-/m0/s1

AuxInfo 1/1/N:3,4,1,2,19,20,5,6,7,8,11,12,15,16,9,10,21,13,14,22,17,18,30,31,25,23,24,26,27,28,29/E:(30,31)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-BrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s6;d7s9;d8s10;s1d9;s2d10;s3d5;s4d6;;;s11;s12;s17s19;s18s20;s7s13;s8s14;s21;s17s22;d17;d18;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s25;/rC:.868,1.5138,0;10.4098,-2.0518,0;0,1.0058,0;10.5089,-3.0526,0;.868,-.4978,0;8.7823,-3.234,0;3.2858,.5023,0;8.1705,-.6901,0;1.736,-.0012,0;8.6739,-2.2399,0;2.6938,-.3125,0;7.8591,-1.6479,0;1.736,1.0058,0;9.4886,-1.6481,0;;9.6951,-3.6438,0;4.2628,-1.9057,0;6.266,-3.2169,0;3.0028,-1.2636,0;6.9081,-1.9569,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;9.1774,-.6903,0;3.6207,-3.1657,0;5.0059,-2.5748,0;4.4708,-.9275,0;7.2441,-3.4249,0;5.5968,-3.9601,0;-.8653,-.5013,0;9.7981,-4.6384,0;.868,2.0138,0;10.8143,-1.758,0;-.4337,1.2545,0;10.9651,-3.2574,0;.8677,-.9978,0;8.3779,-3.5281,0;3.7858,.5023,0;7.8766,-.2855,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7536,-1.4814,0;7.0626,-2.4324,0;2.8362,-2.3691,0;5.8025,-1.7903,0;2.8483,1.7924,0;9.4714,-.2858,0;3.1452,-3.3202,0;4.0962,-3.0112,0;4.9019,-3.0639,0;3.7752,-3.6413,0;

Duplicates CHEMBL105941_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105941_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105941_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105941_p7.sdf

Formula	C₂₂H₂₀Br₂N₄O₃
MW	548.23
InChIKey	MAPCTXNADQVUED-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.35
logP	3.5302
PSA	125.62
MR	127.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.50398
PM7_Total_Energy_ev	-5045.99098
PM7_Electronic_Energy_ev	-45275.57099
PM7_Dipole_Debye	14.30402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	414.05
PM7_COSMO_Volue_cubic_ang	526.26
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.803701819544773
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(5-bromo-1~{H}-indol-3-yl)propanoyl]amino]-3-(5-bromo-1~{H}-indol-3-yl)propanoate
SMILES	c1cc(cc2c1[nH]cc2CC(C(=O)NC(C(=O)[O-])Cc3c[nH]c4c3cc(cc4)Br)[NH3+])Br
Canonical_SMILES	Brc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cc(Br)cc2)[NH3+]
InChI	1/C22H20Br2N4O3/c23-13-1-3-18-15(7-13)11(9-26-18)5-17(25)21(29)28-20(22(30)31)6-12-10-27-19-4-2-14(24)8-16(12)19/h1-4,7-10,17,20,26-27H,5-6,25H2,(H,28,29)(H,30,31)/f/h25,28H
InChI_3D	1S/C22H20Br2N4O3/c23-13-1-3-18-15(7-13)11(9-26-18)5-17(25)21(29)28-20(22(30)31)6-12-10-27-19-4-2-14(24)8-16(12)19/h1-4,7-10,17,20,26-27H,5-6,25H2,(H,28,29)(H,30,31)/p+1/t17-,20-/m0/s1
AuxInfo	1/1/N:3,4,1,2,19,20,5,6,7,8,11,12,15,16,9,10,21,13,14,22,17,18,30,31,25,23,24,26,27,28,29/E:(30,31)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-BrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s6;d7s9;d8s10;s1d9;s2d10;s3d5;s4d6;;;s11;s12;s17s19;s18s20;s7s13;s8s14;s21;s17s22;d17;d18;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s25;/rC:.868,1.5138,0;10.4098,-2.0518,0;0,1.0058,0;10.5089,-3.0526,0;.868,-.4978,0;8.7823,-3.234,0;3.2858,.5023,0;8.1705,-.6901,0;1.736,-.0012,0;8.6739,-2.2399,0;2.6938,-.3125,0;7.8591,-1.6479,0;1.736,1.0058,0;9.4886,-1.6481,0;;9.6951,-3.6438,0;4.2628,-1.9057,0;6.266,-3.2169,0;3.0028,-1.2636,0;6.9081,-1.9569,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;9.1774,-.6903,0;3.6207,-3.1657,0;5.0059,-2.5748,0;4.4708,-.9275,0;7.2441,-3.4249,0;5.5968,-3.9601,0;-.8653,-.5013,0;9.7981,-4.6384,0;.868,2.0138,0;10.8143,-1.758,0;-.4337,1.2545,0;10.9651,-3.2574,0;.8677,-.9978,0;8.3779,-3.5281,0;3.7858,.5023,0;7.8766,-.2855,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7536,-1.4814,0;7.0626,-2.4324,0;2.8362,-2.3691,0;5.8025,-1.7903,0;2.8483,1.7924,0;9.4714,-.2858,0;3.1452,-3.3202,0;4.0962,-3.0112,0;4.9019,-3.0639,0;3.7752,-3.6413,0;
Duplicates	CHEMBL105941_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105941_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105941_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105941_p7.sdf