CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198331_m2_p7 (2541250)

Formula C₂₈H₃₈Br₂N₄O₃

MW 638.44

InChIKey NMWLTTQXROPQET-XBRMMBNVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 3.2113

PSA 112.97

MR 163.609

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.55155

PM7_Total_Energy_ev -6014.22291

PM7_Electronic_Energy_ev -64796.82866

PM7_Dipole_Debye 36.43787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.008

PM7_LUMO_Energy_ev -5.64

PM7_COSMO_Area_square_ang 517.03

PM7_COSMO_Volue_cubic_ang 681.84

PM7_Electron_Affinity_ev 5.64

PM7_Ionization_Energy_ev 13.008

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -9.324

PM7_Electronigativity_ev 9.324

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 11.799263843648209

OPENEYE_Name 3-[3-(3-azaniumylpropyl)-5-[(4-~{tert}-butylphenyl)methyl]-5-[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]propylammonium

SMILES c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCC[NH3+])CCC[NH3+])Cc3cc(cc(c3)Br)Br)C(C)(C)C

Canonical_SMILES [NH3+]CCCN1C(=O)N(CCC[NH3+])C(=O)C(C1=O)(Cc1ccc(cc1)C(C)(C)C)Cc1cc(Br)cc(c1)Br

InChI 1/C28H36Br2N4O3/c1-27(2,3)21-8-6-19(7-9-21)17-28(18-20-14-22(29)16-23(30)15-20)24(35)33(12-4-10-31)26(37)34(25(28)36)13-5-11-32/h6-9,14-16H,4-5,10-13,17-18,31-32H2,1-3H3/p+2/fC28H38Br2N4O3/h31-32H/q+2

InChI_3D 1S/C28H36Br2N4O3/c1-27(2,3)21-8-6-19(7-9-21)17-28(18-20-14-22(29)16-23(30)15-20)24(35)33(12-4-10-31)26(37)34(25(28)36)13-5-11-32/h6-9,14-16H,4-5,10-13,17-18,31-32H2,1-3H3/p+2

AuxInfo 1/1/N:17,18,19,22,23,1,2,3,4,26,27,24,25,5,6,7,20,21,8,10,9,11,12,13,14,15,28,16,36,37,31,32,29,30,33,34,35/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(29,30)(31,32)(33,34)(35,36)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s13s14;;;;s8s16;s10s16;;;s22;s23;s22;s23;s9s17s18s19;s13s15s24;s14s15s25;s26;s27;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;s32;s32;s31;s32;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-4.6837,.8213,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;-2.7087,.475,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.0199,-5.7569,0;-2.3005,-6.357,0;-2.9005,-5.0763,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;-1.9602,-5.4166,0;.8674,1.5126,0;1.7348,0,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.3773,2.5313,0;-4.9892,-.8911,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-5.1758,.9098,0;-.8497,-5.2868,0;-1.19,-6.2271,0;-.5497,-5.9271,0;-1.8303,-6.5271,0;-2.7706,-6.1868,0;-2.4706,-6.8271,0;-3.0707,-5.5465,0;-2.7304,-4.6062,0;-3.3707,-4.9062,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;-1.8101,-.1902,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;1.3674,4.5126,0;.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;1.3674,5.5126,0;.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;.8674,6.0126,0;5.6288,-2.2554,0;

Duplicates CHEMBL5198331_m2_p7;CHEMBL5222329_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198331_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198331_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198331_m2_p7.sdf

Formula	C₂₈H₃₈Br₂N₄O₃
MW	638.44
InChIKey	NMWLTTQXROPQET-XBRMMBNVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	3.2113
PSA	112.97
MR	163.609
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.55155
PM7_Total_Energy_ev	-6014.22291
PM7_Electronic_Energy_ev	-64796.82866
PM7_Dipole_Debye	36.43787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.008
PM7_LUMO_Energy_ev	-5.64
PM7_COSMO_Area_square_ang	517.03
PM7_COSMO_Volue_cubic_ang	681.84
PM7_Electron_Affinity_ev	5.64
PM7_Ionization_Energy_ev	13.008
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-9.324
PM7_Electronigativity_ev	9.324
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	11.799263843648209
OPENEYE_Name	3-[3-(3-azaniumylpropyl)-5-[(4-~{tert}-butylphenyl)methyl]-5-[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]propylammonium
SMILES	c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCC[NH3+])CCC[NH3+])Cc3cc(cc(c3)Br)Br)C(C)(C)C
Canonical_SMILES	[NH3+]CCCN1C(=O)N(CCC[NH3+])C(=O)C(C1=O)(Cc1ccc(cc1)C(C)(C)C)Cc1cc(Br)cc(c1)Br
InChI	1/C28H36Br2N4O3/c1-27(2,3)21-8-6-19(7-9-21)17-28(18-20-14-22(29)16-23(30)15-20)24(35)33(12-4-10-31)26(37)34(25(28)36)13-5-11-32/h6-9,14-16H,4-5,10-13,17-18,31-32H2,1-3H3/p+2/fC28H38Br2N4O3/h31-32H/q+2
InChI_3D	1S/C28H36Br2N4O3/c1-27(2,3)21-8-6-19(7-9-21)17-28(18-20-14-22(29)16-23(30)15-20)24(35)33(12-4-10-31)26(37)34(25(28)36)13-5-11-32/h6-9,14-16H,4-5,10-13,17-18,31-32H2,1-3H3/p+2
AuxInfo	1/1/N:17,18,19,22,23,1,2,3,4,26,27,24,25,5,6,7,20,21,8,10,9,11,12,13,14,15,28,16,36,37,31,32,29,30,33,34,35/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(22,23)(24,25)(29,30)(31,32)(33,34)(35,36)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s13s14;;;;s8s16;s10s16;;;s22;s23;s22;s23;s9s17s18s19;s13s15s24;s14s15s25;s26;s27;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;s32;s32;s31;s32;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-4.6837,.8213,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;-2.7087,.475,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.0199,-5.7569,0;-2.3005,-6.357,0;-2.9005,-5.0763,0;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;-1.9602,-5.4166,0;.8674,1.5126,0;1.7348,0,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.3773,2.5313,0;-4.9892,-.8911,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-5.1758,.9098,0;-.8497,-5.2868,0;-1.19,-6.2271,0;-.5497,-5.9271,0;-1.8303,-6.5271,0;-2.7706,-6.1868,0;-2.4706,-6.8271,0;-3.0707,-5.5465,0;-2.7304,-4.6062,0;-3.3707,-4.9062,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;-1.8101,-.1902,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;1.3674,4.5126,0;.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;1.3674,5.5126,0;.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;.8674,6.0126,0;5.6288,-2.2554,0;
Duplicates	CHEMBL5198331_m2_p7;CHEMBL5222329_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198331_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198331_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198331_m2_p7.sdf