CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110588_s0_p0 (11447)

Formula C₃₄H₃₈N₈O₆

MW 654.72

InChIKey XCSSFHKGMXTPGJ-VFKLVFEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.51

logP 3.9282

PSA 207.26

MR 194.331

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.17851

PM7_Total_Energy_ev -7948.40209

PM7_Electronic_Energy_ev -75279.43609

PM7_Dipole_Debye 3.72499

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 665.69

PM7_COSMO_Volue_cubic_ang 764.61

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.5116657071339175

OPENEYE_Name 2-[4-[6-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-6-oxo-hexanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine

SMILES c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6o5)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)CCCCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N

InChI 1/C34H38N8O6/c35-31(36)21-5-7-25-23(17-21)19-27(47-25)33(45)41-13-9-39(10-14-41)29(43)3-1-2-4-30(44)40-11-15-42(16-12-40)34(46)28-20-24-18-22(32(37)38)6-8-26(24)48-28/h5-8,17-20H,1-4,9-16H2,(H3,35,36)(H3,37,38)/f/h35,37H,36,38H2

InChI_3D 1S/C34H38N8O6/c35-31(36)21-5-7-25-23(17-21)19-27(47-25)33(45)41-13-9-39(10-14-41)29(43)3-1-2-4-30(44)40-11-15-42(16-12-40)34(46)28-20-24-18-22(32(37)38)6-8-26(24)48-28/h5-8,17-20H,1-4,9-16H2,(H3,35,36)(H3,37,38)

AuxInfo 1/1/N:33,34,31,32,1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,35,41,36,42,39,40,37,38,45,46,43,44,47,48/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)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/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)(25,26)(27,28)(29,30)(31,32)(33,34)(35,37)(36,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22;s31;s32s33;w17;w18;s19s23s24;s20s25s26;s21s27s28;s22s29s30;s17;s18;d19;d20;d21;d22;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s41;s42;s42;/rC:4.8308,-3.2043,0;9.161,10.7295,0;4.3331,-2.3304,0;8.6632,9.8556,0;3.3274,-4.0725,0;7.6575,11.5977,0;1.8388,-2.9992,0;6.1689,10.5244,0;2.8239,-3.2085,0;7.154,10.7337,0;4.328,-4.0754,0;8.6581,11.6006,0;3.3274,-2.3364,0;7.6575,9.8616,0;1.7334,-1.9976,0;6.0636,9.5228,0;4.8268,-4.9421,0;9.1569,12.4673,0;.8674,-1.4976,0;5.1975,9.0228,0;.8674,2.5126,0;5.1975,5.0126,0;;1.7348,0,0;6.0649,7.5252,0;4.3301,7.5252,0;0,1.0051,0;1.7348,1.0051,0;6.0649,6.5201,0;4.3301,6.5201,0;1.7334,3.0126,0;4.3315,4.5126,0;2.5995,3.5126,0;3.4655,4.0126,0;5.8268,-4.9435,0;10.1569,12.4687,0;.8674,-.4976,0;5.1975,8.0228,0;.8674,1.5126,0;5.1975,6.0126,0;4.3256,-5.8074,0;8.6557,13.3326,0;.0014,-1.9976,0;4.3315,9.5228,0;.0014,3.0126,0;6.0636,4.5126,0;2.6534,-1.5881,0;6.9835,9.1133,0;5.3308,-3.2057,0;9.661,10.7309,0;4.583,-1.8973,0;8.9132,9.4225,0;3.0776,-4.5057,0;7.4078,12.0309,0;1.4672,-3.3338,0;5.7974,10.859,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;6.2351,7.9954,0;6.5574,7.4388,0;3.8376,7.4388,0;4.16,7.9954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.5572,6.6079,0;6.2377,6.0509,0;4.1573,6.0509,0;3.8379,6.6079,0;1.4834,3.4456,0;1.9834,2.5796,0;4.5815,4.0796,0;4.0815,4.9456,0;2.3495,3.9456,0;2.8495,3.0796,0;3.7155,3.5796,0;3.2155,4.4456,0;6.0762,-5.3768,0;10.4063,12.902,0;3.8256,-5.8067,0;4.575,-6.2408,0;8.1557,13.3319,0;8.9051,13.766,0;

Duplicates CHEMBL110588_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110588_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110588_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110588_s0_p0.sdf

Formula	C₃₄H₃₈N₈O₆
MW	654.72
InChIKey	XCSSFHKGMXTPGJ-VFKLVFEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.51
logP	3.9282
PSA	207.26
MR	194.331
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.17851
PM7_Total_Energy_ev	-7948.40209
PM7_Electronic_Energy_ev	-75279.43609
PM7_Dipole_Debye	3.72499
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	665.69
PM7_COSMO_Volue_cubic_ang	764.61
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.5116657071339175
OPENEYE_Name	2-[4-[6-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-6-oxo-hexanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6o5)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)CCCCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N
InChI	1/C34H38N8O6/c35-31(36)21-5-7-25-23(17-21)19-27(47-25)33(45)41-13-9-39(10-14-41)29(43)3-1-2-4-30(44)40-11-15-42(16-12-40)34(46)28-20-24-18-22(32(37)38)6-8-26(24)48-28/h5-8,17-20H,1-4,9-16H2,(H3,35,36)(H3,37,38)/f/h35,37H,36,38H2
InChI_3D	1S/C34H38N8O6/c35-31(36)21-5-7-25-23(17-21)19-27(47-25)33(45)41-13-9-39(10-14-41)29(43)3-1-2-4-30(44)40-11-15-42(16-12-40)34(46)28-20-24-18-22(32(37)38)6-8-26(24)48-28/h5-8,17-20H,1-4,9-16H2,(H3,35,36)(H3,37,38)
AuxInfo	1/1/N:33,34,31,32,1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,35,41,36,42,39,40,37,38,45,46,43,44,47,48/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)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/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)(25,26)(27,28)(29,30)(31,32)(33,34)(35,37)(36,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22;s31;s32s33;w17;w18;s19s23s24;s20s25s26;s21s27s28;s22s29s30;s17;s18;d19;d20;d21;d22;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s41;s42;s42;/rC:4.8308,-3.2043,0;9.161,10.7295,0;4.3331,-2.3304,0;8.6632,9.8556,0;3.3274,-4.0725,0;7.6575,11.5977,0;1.8388,-2.9992,0;6.1689,10.5244,0;2.8239,-3.2085,0;7.154,10.7337,0;4.328,-4.0754,0;8.6581,11.6006,0;3.3274,-2.3364,0;7.6575,9.8616,0;1.7334,-1.9976,0;6.0636,9.5228,0;4.8268,-4.9421,0;9.1569,12.4673,0;.8674,-1.4976,0;5.1975,9.0228,0;.8674,2.5126,0;5.1975,5.0126,0;;1.7348,0,0;6.0649,7.5252,0;4.3301,7.5252,0;0,1.0051,0;1.7348,1.0051,0;6.0649,6.5201,0;4.3301,6.5201,0;1.7334,3.0126,0;4.3315,4.5126,0;2.5995,3.5126,0;3.4655,4.0126,0;5.8268,-4.9435,0;10.1569,12.4687,0;.8674,-.4976,0;5.1975,8.0228,0;.8674,1.5126,0;5.1975,6.0126,0;4.3256,-5.8074,0;8.6557,13.3326,0;.0014,-1.9976,0;4.3315,9.5228,0;.0014,3.0126,0;6.0636,4.5126,0;2.6534,-1.5881,0;6.9835,9.1133,0;5.3308,-3.2057,0;9.661,10.7309,0;4.583,-1.8973,0;8.9132,9.4225,0;3.0776,-4.5057,0;7.4078,12.0309,0;1.4672,-3.3338,0;5.7974,10.859,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;6.2351,7.9954,0;6.5574,7.4388,0;3.8376,7.4388,0;4.16,7.9954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.5572,6.6079,0;6.2377,6.0509,0;4.1573,6.0509,0;3.8379,6.6079,0;1.4834,3.4456,0;1.9834,2.5796,0;4.5815,4.0796,0;4.0815,4.9456,0;2.3495,3.9456,0;2.8495,3.0796,0;3.7155,3.5796,0;3.2155,4.4456,0;6.0762,-5.3768,0;10.4063,12.902,0;3.8256,-5.8067,0;4.575,-6.2408,0;8.1557,13.3319,0;8.9051,13.766,0;
Duplicates	CHEMBL110588_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110588_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110588_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110588_s0_p0.sdf