CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198128_m2_p7 (2541032)

Formula C₂₇H₃₃Br₂F₃N₄O₃

MW 678.39

InChIKey CGRUAYKTDRNITK-SKKYMBGANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 5

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 5.41

logP 3.7128

PSA 112.97

MR 158.955

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.138

PM7_Total_Energy_ev -7221.45846

PM7_Electronic_Energy_ev -71232.52245

PM7_Dipole_Debye 39.01347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.767

PM7_LUMO_Energy_ev -5.407

PM7_COSMO_Area_square_ang 534.15

PM7_COSMO_Volue_cubic_ang 687.56

PM7_Electron_Affinity_ev 5.407

PM7_Ionization_Energy_ev 12.767

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -9.087

PM7_Electronigativity_ev 9.087

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 11.21923491847826

OPENEYE_Name 4-[3-(4-azaniumylbutyl)-5-[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]hexahydropyrimidin-1-yl]butylammonium

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

Canonical_SMILES [NH3+]CCCCN1C(=O)N(CCCC[NH3+])C(=O)C(C1=O)(Cc1ccc(cc1)C(F)(F)F)Cc1cc(Br)cc(c1)Br

InChI 1/C27H31Br2F3N4O3/c28-21-13-19(14-22(29)15-21)17-26(16-18-5-7-20(8-6-18)27(30,31)32)23(37)35(11-3-1-9-33)25(39)36(24(26)38)12-4-2-10-34/h5-8,13-15H,1-4,9-12,16-17,33-34H2/p+2/fC27H33Br2F3N4O3/h33-34H/q+2

InChI_3D 1S/C27H31Br2F3N4O3/c28-21-13-19(14-22(29)15-21)17-26(16-18-5-7-20(8-6-18)27(30,31)32)23(37)35(11-3-1-9-33)25(39)36(24(26)38)12-4-2-10-34/h5-8,13-15H,1-4,9-12,16-17,33-34H2/p+2

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,25,26,23,24,5,6,7,17,18,8,10,9,11,12,13,14,15,16,27,38,39,35,36,37,30,31,28,29,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)(23,24)(28,29)(30,31,32)(33,34)(35,36)(37,38)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOFFFBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s13s14;s8s16;s10s16;;;s19;s20;s19;s20;s21;s22;s9;s13s15s23;s14s15s24;s25;s26;d13;d14;d15;s27;s27;s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;s31;s31;s30;s31;/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;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;-.1326,3.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;-1.1326,3.5126,0;5.1961,-2.0048,0;-1.9602,-5.4166,0;.8674,1.5126,0;1.7348,0,0;-2.1326,3.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.0199,-5.7569,0;-2.9005,-5.0763,0;-2.3005,-6.357,0;-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;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.8674,4.0126,0;3.2149,-1.4351,0;3.7161,-.5697,0;-.1326,3.0126,0;-.1326,4.0126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.1326,3.0126,0;-1.1326,4.0126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;-2.1326,3.0126,0;-2.1326,4.0126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;-2.6326,3.5126,0;6.4941,-2.7566,0;

Duplicates CHEMBL5198128_m2_p7;CHEMBL5222298_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198128_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198128_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198128_m2_p7.sdf

Formula	C₂₇H₃₃Br₂F₃N₄O₃
MW	678.39
InChIKey	CGRUAYKTDRNITK-SKKYMBGANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	5
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	5.41
logP	3.7128
PSA	112.97
MR	158.955
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.138
PM7_Total_Energy_ev	-7221.45846
PM7_Electronic_Energy_ev	-71232.52245
PM7_Dipole_Debye	39.01347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.767
PM7_LUMO_Energy_ev	-5.407
PM7_COSMO_Area_square_ang	534.15
PM7_COSMO_Volue_cubic_ang	687.56
PM7_Electron_Affinity_ev	5.407
PM7_Ionization_Energy_ev	12.767
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-9.087
PM7_Electronigativity_ev	9.087
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	11.21923491847826
OPENEYE_Name	4-[3-(4-azaniumylbutyl)-5-[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]hexahydropyrimidin-1-yl]butylammonium
SMILES	c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCCC[NH3+])CCCC[NH3+])Cc3cc(cc(c3)Br)Br)C(F)(F)F
Canonical_SMILES	[NH3+]CCCCN1C(=O)N(CCCC[NH3+])C(=O)C(C1=O)(Cc1ccc(cc1)C(F)(F)F)Cc1cc(Br)cc(c1)Br
InChI	1/C27H31Br2F3N4O3/c28-21-13-19(14-22(29)15-21)17-26(16-18-5-7-20(8-6-18)27(30,31)32)23(37)35(11-3-1-9-33)25(39)36(24(26)38)12-4-2-10-34/h5-8,13-15H,1-4,9-12,16-17,33-34H2/p+2/fC27H33Br2F3N4O3/h33-34H/q+2
InChI_3D	1S/C27H31Br2F3N4O3/c28-21-13-19(14-22(29)15-21)17-26(16-18-5-7-20(8-6-18)27(30,31)32)23(37)35(11-3-1-9-33)25(39)36(24(26)38)12-4-2-10-34/h5-8,13-15H,1-4,9-12,16-17,33-34H2/p+2
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,25,26,23,24,5,6,7,17,18,8,10,9,11,12,13,14,15,16,27,38,39,35,36,37,30,31,28,29,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)(23,24)(28,29)(30,31,32)(33,34)(35,36)(37,38)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOFFFBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s13s14;s8s16;s10s16;;;s19;s20;s19;s20;s21;s22;s9;s13s15s23;s14s15s24;s25;s26;d13;d14;d15;s27;s27;s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;s31;s31;s30;s31;/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;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;-.1326,3.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;-1.1326,3.5126,0;5.1961,-2.0048,0;-1.9602,-5.4166,0;.8674,1.5126,0;1.7348,0,0;-2.1326,3.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.0199,-5.7569,0;-2.9005,-5.0763,0;-2.3005,-6.357,0;-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;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.8674,4.0126,0;3.2149,-1.4351,0;3.7161,-.5697,0;-.1326,3.0126,0;-.1326,4.0126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.1326,3.0126,0;-1.1326,4.0126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;-2.1326,3.0126,0;-2.1326,4.0126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;-2.6326,3.5126,0;6.4941,-2.7566,0;
Duplicates	CHEMBL5198128_m2_p7;CHEMBL5222298_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198128_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198128_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198128_m2_p7.sdf