CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187898_m2_s0_p0 (2529838)

Formula C₃₂H₄₄Br₂N₈O₃

MW 748.56

InChIKey YPIWVLXKKOYLTJ-XZDSVGEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 5

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 3.86

logP 6.8557

PSA 181.49

MR 193.107

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.78807

PM7_Total_Energy_ev -7345.23553

PM7_Electronic_Energy_ev -83961.81635

PM7_Dipole_Debye 4.25793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 634.34

PM7_COSMO_Volue_cubic_ang 824.4

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.9959045096106456

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

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

Canonical_SMILES NC(=N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc(cc1)C(C)(C)C)Cc1cc(Br)cc(c1)Br

InChI 1/C32H44Br2N8O3/c1-31(2,3)23-10-8-21(9-11-23)19-32(20-22-16-24(33)18-25(34)17-22)26(43)41(14-6-4-12-39-28(35)36)30(45)42(27(32)44)15-7-5-13-40-29(37)38/h8-11,16-18H,4-7,12-15,19-20H2,1-3H3,(H4,35,36,39)(H4,37,38,40)/f/h35,37,39-40H,36,38H2

InChI_3D 1S/C32H44Br2N8O3/c1-31(2,3)23-10-8-21(9-11-23)19-32(20-22-16-24(33)18-25(34)17-22)26(43)41(14-6-4-12-39-28(35)36)30(45)42(27(32)44)15-7-5-13-40-29(37)38/h8-11,16-18H,4-7,12-15,19-20H2,1-3H3,(H4,35,36,39)(H4,37,38,40)

AuxInfo 1/1/N:19,20,21,26,27,24,25,1,2,3,4,30,31,28,29,5,6,7,22,23,8,10,9,11,12,13,14,16,17,15,32,18,44,45,33,37,34,38,39,40,35,36,41,42,43/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)(26,27)(28,29)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)(26,27)(28,29)(33,34)(35,37)(36,38)(39,40)(41,42)(43,44)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;;;s13s14;;;;s8s18;s10s18;;;s24;s25;s24;s25;s26;s27;s9s19s20s21;w16;w17;s13s15s28;s14s15s29;s16;s17;s16s30;s17s31;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s37;s37;s38;s38;s39;s40;/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;.0014,7.0126,0;6.0601,-3.506,0;;-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;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,5.5126,0;5.1961,-2.0048,0;-1.9602,-5.4166,0;-.8647,6.5126,0;5.1934,-4.0048,0;.8674,1.5126,0;1.7348,0,0;.0014,8.0126,0;6.9254,-4.0072,0;.8674,6.5126,0;6.0615,-2.506,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;.3674,4.5126,0;1.3674,4.5126,0;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;.3674,5.5126,0;1.3674,5.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;-.8647,6.0126,0;4.7607,-3.7542,0;-.4316,8.2626,0;.4344,8.2626,0;6.9247,-4.5072,0;7.3588,-3.7578,0;1.3004,6.7626,0;6.4948,-2.2566,0;

Duplicates CHEMBL5187898_m2_s0_p0;CHEMBL5222102_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187898_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187898_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187898_m2_s0_p0.sdf

Formula	C₃₂H₄₄Br₂N₈O₃
MW	748.56
InChIKey	YPIWVLXKKOYLTJ-XZDSVGEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	5
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	3.86
logP	6.8557
PSA	181.49
MR	193.107
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.78807
PM7_Total_Energy_ev	-7345.23553
PM7_Electronic_Energy_ev	-83961.81635
PM7_Dipole_Debye	4.25793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	634.34
PM7_COSMO_Volue_cubic_ang	824.4
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.9959045096106456
OPENEYE_Name	1-[4-[5-[(4-~{tert}-butylphenyl)methyl]-5-[(3,5-dibromophenyl)methyl]-3-(4-guanidinobutyl)-2,4,6-trioxo-hexahydropyrimidin-1-yl]butyl]guanidine
SMILES	c1cc(ccc1CC2(C(=O)N(C(=O)N(C2=O)CCCCNC(=N)N)CCCCNC(=N)N)Cc3cc(cc(c3)Br)Br)C(C)(C)C
Canonical_SMILES	NC(=N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(C1=O)(Cc1ccc(cc1)C(C)(C)C)Cc1cc(Br)cc(c1)Br
InChI	1/C32H44Br2N8O3/c1-31(2,3)23-10-8-21(9-11-23)19-32(20-22-16-24(33)18-25(34)17-22)26(43)41(14-6-4-12-39-28(35)36)30(45)42(27(32)44)15-7-5-13-40-29(37)38/h8-11,16-18H,4-7,12-15,19-20H2,1-3H3,(H4,35,36,39)(H4,37,38,40)/f/h35,37,39-40H,36,38H2
InChI_3D	1S/C32H44Br2N8O3/c1-31(2,3)23-10-8-21(9-11-23)19-32(20-22-16-24(33)18-25(34)17-22)26(43)41(14-6-4-12-39-28(35)36)30(45)42(27(32)44)15-7-5-13-40-29(37)38/h8-11,16-18H,4-7,12-15,19-20H2,1-3H3,(H4,35,36,39)(H4,37,38,40)
AuxInfo	1/1/N:19,20,21,26,27,24,25,1,2,3,4,30,31,28,29,5,6,7,22,23,8,10,9,11,12,13,14,16,17,15,32,18,44,45,33,37,34,38,39,40,35,36,41,42,43/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)(26,27)(28,29)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)(26,27)(28,29)(33,34)(35,37)(36,38)(39,40)(41,42)(43,44)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;;;s13s14;;;;s8s18;s10s18;;;s24;s25;s24;s25;s26;s27;s9s19s20s21;w16;w17;s13s15s28;s14s15s29;s16;s17;s16s30;s17s31;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s37;s37;s38;s38;s39;s40;/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;.0014,7.0126,0;6.0601,-3.506,0;;-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;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,5.5126,0;5.1961,-2.0048,0;-1.9602,-5.4166,0;-.8647,6.5126,0;5.1934,-4.0048,0;.8674,1.5126,0;1.7348,0,0;.0014,8.0126,0;6.9254,-4.0072,0;.8674,6.5126,0;6.0615,-2.506,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;.3674,4.5126,0;1.3674,4.5126,0;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;.3674,5.5126,0;1.3674,5.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;-.8647,6.0126,0;4.7607,-3.7542,0;-.4316,8.2626,0;.4344,8.2626,0;6.9247,-4.5072,0;7.3588,-3.7578,0;1.3004,6.7626,0;6.4948,-2.2566,0;
Duplicates	CHEMBL5187898_m2_s0_p0;CHEMBL5222102_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187898_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187898_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187898_m2_s0_p0.sdf