CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199473_m1_s0_p0 (2542443)

Formula C₂₇H₃₁Br₂F₃N₈O₃

MW 732.4

InChIKey QCIWAWLJOFTFML-CSHPIXPPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.21

logP 5.7968

PSA 181.49

MR 169.225

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.9612

PM7_Total_Energy_ev -7952.55366

PM7_Electronic_Energy_ev -81215.64261

PM7_Dipole_Debye 4.5377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 532.82

PM7_COSMO_Volue_cubic_ang 737.63

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.2698254225441605

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

SMILES c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCCNC(=N)N)CCCNC(=N)N)Cc3cc(cc(c3)Br)Br)C(F)(F)F

Canonical_SMILES NC(=N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc(cc1)C(F)(F)F)Cc1cc(Br)cc(c1)Br

InChI 1/C27H31Br2F3N8O3/c28-19-11-17(12-20(29)13-19)15-26(14-16-3-5-18(6-4-16)27(30,31)32)21(41)39(9-1-7-37-23(33)34)25(43)40(22(26)42)10-2-8-38-24(35)36/h3-6,11-13H,1-2,7-10,14-15H2,(H4,33,34,37)(H4,35,36,38)/f/h33,35,37-38H,34,36H2

InChI_3D 1S/C27H31Br2F3N8O3/c28-19-11-17(12-20(29)13-19)15-26(14-16-3-5-18(6-4-16)27(30,31)32)21(41)39(9-1-7-37-23(33)34)25(43)40(22(26)42)10-2-8-38-24(35)36/h3-6,11-13H,1-2,7-10,14-15H2,(H4,33,34,37)(H4,35,36,38)

AuxInfo 1/1/N:21,22,1,2,3,4,25,26,23,24,5,6,7,19,20,8,10,9,11,12,13,14,16,17,15,18,27,42,43,39,40,41,28,32,29,33,34,35,30,31,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(21,22)(23,24)(28,29)(30,31,32)(33,34,35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(21,22)(23,24)(28,29)(30,31,32)(33,35)(34,36)(37,38)(39,40)(41,42)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;;;s13s14;s8s18;s10s18;;;s21;s22;s21;s22;s9;w16;w17;s13s15s23;s14s15s24;s16;s17;s16s25;s17s26;d13;d14;d15;s27;s27;s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s32;s32;s33;s33;s34;s35;/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;.0014,6.0126,0;6.0628,-1.506,0;;-.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;-.8647,5.5126,0;6.0642,-.506,0;.8674,1.5126,0;1.7348,0,0;.0014,7.0126,0;6.9282,-2.0072,0;.8674,5.5126,0;5.1961,-2.0048,0;-.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;.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;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;-.8647,5.0126,0;5.6316,-.2554,0;-.4316,7.2626,0;.4344,7.2626,0;7.3615,-1.7578,0;6.9275,-2.5072,0;1.3004,5.7626,0;5.1954,-2.5048,0;

Duplicates CHEMBL5199473_m1_s0_p0;CHEMBL5222568_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199473_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199473_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199473_m1_s0_p0.sdf

Formula	C₂₇H₃₁Br₂F₃N₈O₃
MW	732.4
InChIKey	QCIWAWLJOFTFML-CSHPIXPPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.21
logP	5.7968
PSA	181.49
MR	169.225
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.9612
PM7_Total_Energy_ev	-7952.55366
PM7_Electronic_Energy_ev	-81215.64261
PM7_Dipole_Debye	4.5377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	532.82
PM7_COSMO_Volue_cubic_ang	737.63
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.2698254225441605
OPENEYE_Name	1-[3-[5-[(3,5-dibromophenyl)methyl]-3-(3-guanidinopropyl)-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]hexahydropyrimidin-1-yl]propyl]guanidine
SMILES	c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCCNC(=N)N)CCCNC(=N)N)Cc3cc(cc(c3)Br)Br)C(F)(F)F
Canonical_SMILES	NC(=N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc(cc1)C(F)(F)F)Cc1cc(Br)cc(c1)Br
InChI	1/C27H31Br2F3N8O3/c28-19-11-17(12-20(29)13-19)15-26(14-16-3-5-18(6-4-16)27(30,31)32)21(41)39(9-1-7-37-23(33)34)25(43)40(22(26)42)10-2-8-38-24(35)36/h3-6,11-13H,1-2,7-10,14-15H2,(H4,33,34,37)(H4,35,36,38)/f/h33,35,37-38H,34,36H2
InChI_3D	1S/C27H31Br2F3N8O3/c28-19-11-17(12-20(29)13-19)15-26(14-16-3-5-18(6-4-16)27(30,31)32)21(41)39(9-1-7-37-23(33)34)25(43)40(22(26)42)10-2-8-38-24(35)36/h3-6,11-13H,1-2,7-10,14-15H2,(H4,33,34,37)(H4,35,36,38)
AuxInfo	1/1/N:21,22,1,2,3,4,25,26,23,24,5,6,7,19,20,8,10,9,11,12,13,14,16,17,15,18,27,42,43,39,40,41,28,32,29,33,34,35,30,31,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(21,22)(23,24)(28,29)(30,31,32)(33,34,35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(21,22)(23,24)(28,29)(30,31,32)(33,35)(34,36)(37,38)(39,40)(41,42)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;;;s13s14;s8s18;s10s18;;;s21;s22;s21;s22;s9;w16;w17;s13s15s23;s14s15s24;s16;s17;s16s25;s17s26;d13;d14;d15;s27;s27;s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s32;s32;s33;s33;s34;s35;/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;.0014,6.0126,0;6.0628,-1.506,0;;-.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;-.8647,5.5126,0;6.0642,-.506,0;.8674,1.5126,0;1.7348,0,0;.0014,7.0126,0;6.9282,-2.0072,0;.8674,5.5126,0;5.1961,-2.0048,0;-.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;.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;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;-.8647,5.0126,0;5.6316,-.2554,0;-.4316,7.2626,0;.4344,7.2626,0;7.3615,-1.7578,0;6.9275,-2.5072,0;1.3004,5.7626,0;5.1954,-2.5048,0;
Duplicates	CHEMBL5199473_m1_s0_p0;CHEMBL5222568_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199473_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199473_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199473_m1_s0_p0.sdf