CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189468_m2_s0_p0 (2531544)

Formula C₂₆H₅₀N₈O₃

MW 522.73

InChIKey XAFULDHOXLIIHF-BTAZPVPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 22

Unbranched_Chain 6

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 2.89

logP 5.4886

PSA 181.49

MR 157.533

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.45357

PM7_Total_Energy_ev -6245.74037

PM7_Electronic_Energy_ev -63456.47355

PM7_Dipole_Debye 7.33994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 612.11

PM7_COSMO_Volue_cubic_ang 693.05

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.7876664657666343

OPENEYE_Name 1-[4-[3-(4-guanidinobutyl)-5,5-dihexyl-2,4,6-trioxo-hexahydropyrimidin-1-yl]butyl]guanidine

SMILES C1(=O)C(C(=O)N(C(=O)N1CCCCNC(=N)N)CCCCNC(=N)N)(CCCCCC)CCCCCC

Canonical_SMILES CCCCCCC1(CCCCCC)C(=O)N(CCCCNC(=N)N)C(=O)N(C1=O)CCCCNC(=N)N

InChI 1/C26H50N8O3/c1-3-5-7-9-15-26(16-10-8-6-4-2)21(35)33(19-13-11-17-31-23(27)28)25(37)34(22(26)36)20-14-12-18-32-24(29)30/h3-20H2,1-2H3,(H4,27,28,31)(H4,29,30,32)/f/h27,29,31-32H,28,30H2

InChI_3D 1S/C26H50N8O3/c1-3-5-7-9-15-26(16-10-8-6-4-2)21(35)33(19-13-11-17-31-23(27)28)25(37)34(22(26)36)20-14-12-18-32-24(29)30/h3-20H2,1-2H3,(H4,27,28,31)(H4,29,30,32)

AuxInfo 1/1/N:7,8,11,12,15,16,17,18,13,14,21,22,19,20,9,10,25,26,23,24,1,2,4,5,3,6,27,31,28,32,33,34,29,30,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(27,28,29,30)(31,32)(33,34)(35,36)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(27,29)(28,30)(31,32)(33,34)(35,36)/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;;s19;s20;s19;s20;s21;s22;w4;w5;s1s3s23;s2s3s24;s4;s5;s4s25;s5s26;d1;d2;d3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s32;s33;s34;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,7.0126,0;6.0601,-3.506,0;;-2.2969,-6.3472,0;-2.4367,3.4731,0;-.5955,-1.6456,0;-.985,.1727,0;-1.9567,-5.4068,0;-2.6094,2.4882,0;-.9358,-2.5859,0;-1.9699,.3455,0;-1.6164,-4.4665,0;-2.7822,1.5032,0;-1.2761,-3.5262,0;-2.9549,.5182,0;.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;-.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;-1.8268,-6.5173,0;-2.7671,-6.177,0;-2.4671,-6.8173,0;-1.9442,3.3868,0;-2.9292,3.5595,0;-2.3503,3.9656,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.0713,-.3197,0;-.8986,.6652,0;-2.4268,-5.2367,0;-1.4865,-5.577,0;-3.1019,2.5745,0;-2.1169,2.4018,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-2.0563,-.147,0;-1.8836,.838,0;-2.0865,-4.2964,0;-1.1462,-4.6367,0;-3.2746,1.5896,0;-2.2897,1.4168,0;-.8059,-3.6963,0;-1.7462,-3.3561,0;-3.4474,.6046,0;-3.0413,.0257,0;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 CHEMBL5189468_m2_s0_p0;CHEMBL5221984_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189468_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189468_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189468_m2_s0_p0.sdf

Formula	C₂₆H₅₀N₈O₃
MW	522.73
InChIKey	XAFULDHOXLIIHF-BTAZPVPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	22
Unbranched_Chain	6
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	2.89
logP	5.4886
PSA	181.49
MR	157.533
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.45357
PM7_Total_Energy_ev	-6245.74037
PM7_Electronic_Energy_ev	-63456.47355
PM7_Dipole_Debye	7.33994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	612.11
PM7_COSMO_Volue_cubic_ang	693.05
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.7876664657666343
OPENEYE_Name	1-[4-[3-(4-guanidinobutyl)-5,5-dihexyl-2,4,6-trioxo-hexahydropyrimidin-1-yl]butyl]guanidine
SMILES	C1(=O)C(C(=O)N(C(=O)N1CCCCNC(=N)N)CCCCNC(=N)N)(CCCCCC)CCCCCC
Canonical_SMILES	CCCCCCC1(CCCCCC)C(=O)N(CCCCNC(=N)N)C(=O)N(C1=O)CCCCNC(=N)N
InChI	1/C26H50N8O3/c1-3-5-7-9-15-26(16-10-8-6-4-2)21(35)33(19-13-11-17-31-23(27)28)25(37)34(22(26)36)20-14-12-18-32-24(29)30/h3-20H2,1-2H3,(H4,27,28,31)(H4,29,30,32)/f/h27,29,31-32H,28,30H2
InChI_3D	1S/C26H50N8O3/c1-3-5-7-9-15-26(16-10-8-6-4-2)21(35)33(19-13-11-17-31-23(27)28)25(37)34(22(26)36)20-14-12-18-32-24(29)30/h3-20H2,1-2H3,(H4,27,28,31)(H4,29,30,32)
AuxInfo	1/1/N:7,8,11,12,15,16,17,18,13,14,21,22,19,20,9,10,25,26,23,24,1,2,4,5,3,6,27,31,28,32,33,34,29,30,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(27,28,29,30)(31,32)(33,34)(35,36)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(27,29)(28,30)(31,32)(33,34)(35,36)/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s6;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;;s19;s20;s19;s20;s21;s22;w4;w5;s1s3s23;s2s3s24;s4;s5;s4s25;s5s26;d1;d2;d3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s32;s33;s34;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,7.0126,0;6.0601,-3.506,0;;-2.2969,-6.3472,0;-2.4367,3.4731,0;-.5955,-1.6456,0;-.985,.1727,0;-1.9567,-5.4068,0;-2.6094,2.4882,0;-.9358,-2.5859,0;-1.9699,.3455,0;-1.6164,-4.4665,0;-2.7822,1.5032,0;-1.2761,-3.5262,0;-2.9549,.5182,0;.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;-.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;-1.8268,-6.5173,0;-2.7671,-6.177,0;-2.4671,-6.8173,0;-1.9442,3.3868,0;-2.9292,3.5595,0;-2.3503,3.9656,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.0713,-.3197,0;-.8986,.6652,0;-2.4268,-5.2367,0;-1.4865,-5.577,0;-3.1019,2.5745,0;-2.1169,2.4018,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-2.0563,-.147,0;-1.8836,.838,0;-2.0865,-4.2964,0;-1.1462,-4.6367,0;-3.2746,1.5896,0;-2.2897,1.4168,0;-.8059,-3.6963,0;-1.7462,-3.3561,0;-3.4474,.6046,0;-3.0413,.0257,0;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	CHEMBL5189468_m2_s0_p0;CHEMBL5221984_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189468_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189468_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189468_m2_s0_p0.sdf