CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110536_s0_p0 (11395)

Formula C₃₃H₃₆N₈O₆

MW 640.7

InChIKey PSVMRRUTEIHNTO-ZJWBZWRSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 3

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 -2.01

logP 3.5381

PSA 207.26

MR 189.524

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.14064

PM7_Total_Energy_ev -7798.35198

PM7_Electronic_Energy_ev -74040.09523

PM7_Dipole_Debye 5.30389

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 645.06

PM7_COSMO_Volue_cubic_ang 740.9

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.5709727598341083

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

SMILES c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCCC(=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)CCCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N

InChI 1/C33H36N8O6/c34-30(35)20-4-6-24-22(16-20)18-26(46-24)32(44)40-12-8-38(9-13-40)28(42)2-1-3-29(43)39-10-14-41(15-11-39)33(45)27-19-23-17-21(31(36)37)5-7-25(23)47-27/h4-7,16-19H,1-3,8-15H2,(H3,34,35)(H3,36,37)/f/h34,36H,35,37H2

InChI_3D 1S/C33H36N8O6/c34-30(35)20-4-6-24-22(16-20)18-26(46-24)32(44)40-12-8-38(9-13-40)28(42)2-1-3-29(43)39-10-14-41(15-11-39)33(45)27-19-23-17-21(31(36)37)5-7-25(23)47-27/h4-7,16-19H,1-3,8-15H2,(H3,34,35)(H3,36,37)

AuxInfo 1/1/N:33,31,32,1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,34,40,35,41,38,39,36,37,44,45,42,43,46,47/E:(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)/gE:(1,2)/F:m/E:(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)(34,36)(35,37)(38,39)(40,41)(42,43)(44,45)(46,47)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22;s31s32;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;s35;s40;s40;s41;s41;/rC:4.8308,-3.2043,0;8.2949,10.2295,0;4.3331,-2.3304,0;7.7972,9.3556,0;3.3274,-4.0725,0;6.7915,11.0977,0;1.8388,-2.9992,0;5.3029,10.0244,0;2.8239,-3.2085,0;6.288,10.2337,0;4.328,-4.0754,0;7.7921,11.1006,0;3.3274,-2.3364,0;6.7915,9.3616,0;1.7334,-1.9976,0;5.1975,9.0228,0;4.8268,-4.9421,0;8.2909,11.9673,0;.8674,-1.4976,0;4.3315,8.5228,0;.8674,2.5126,0;4.3315,4.5126,0;;1.7348,0,0;5.1989,7.0252,0;3.4641,7.0252,0;0,1.0051,0;1.7348,1.0051,0;5.1989,6.0201,0;3.4641,6.0201,0;1.7334,3.0126,0;3.4655,4.0126,0;2.5995,3.5126,0;5.8268,-4.9435,0;7.7897,12.8326,0;.8674,-.4976,0;4.3315,7.5228,0;.8674,1.5126,0;4.3315,5.5126,0;4.3256,-5.8074,0;9.2909,11.9687,0;.0014,-1.9976,0;3.4655,9.0228,0;.0014,3.0126,0;5.1975,4.0126,0;2.6534,-1.5881,0;6.1175,8.6133,0;5.3308,-3.2057,0;8.7949,10.2309,0;4.583,-1.8973,0;8.0471,8.9225,0;3.0776,-4.5057,0;6.5417,11.5309,0;1.4672,-3.3338,0;4.9313,10.359,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;5.369,7.4954,0;5.6914,6.9388,0;2.9716,6.9388,0;3.294,7.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.6911,6.1079,0;5.3717,5.5509,0;3.2913,5.5509,0;2.9719,6.1079,0;1.4834,3.4456,0;1.9834,2.5796,0;3.7155,3.5796,0;3.2155,4.4456,0;2.3495,3.9456,0;2.8495,3.0796,0;6.0762,-5.3768,0;8.0391,13.266,0;3.8256,-5.8067,0;4.575,-6.2408,0;9.5415,11.536,0;9.5403,12.402,0;

Duplicates CHEMBL110536_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110536_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110536_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110536_s0_p0.sdf

Formula	C₃₃H₃₆N₈O₆
MW	640.7
InChIKey	PSVMRRUTEIHNTO-ZJWBZWRSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	3
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	-2.01
logP	3.5381
PSA	207.26
MR	189.524
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.14064
PM7_Total_Energy_ev	-7798.35198
PM7_Electronic_Energy_ev	-74040.09523
PM7_Dipole_Debye	5.30389
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	645.06
PM7_COSMO_Volue_cubic_ang	740.9
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.5709727598341083
OPENEYE_Name	2-[4-[5-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-5-oxo-pentanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCCC(=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)CCCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N
InChI	1/C33H36N8O6/c34-30(35)20-4-6-24-22(16-20)18-26(46-24)32(44)40-12-8-38(9-13-40)28(42)2-1-3-29(43)39-10-14-41(15-11-39)33(45)27-19-23-17-21(31(36)37)5-7-25(23)47-27/h4-7,16-19H,1-3,8-15H2,(H3,34,35)(H3,36,37)/f/h34,36H,35,37H2
InChI_3D	1S/C33H36N8O6/c34-30(35)20-4-6-24-22(16-20)18-26(46-24)32(44)40-12-8-38(9-13-40)28(42)2-1-3-29(43)39-10-14-41(15-11-39)33(45)27-19-23-17-21(31(36)37)5-7-25(23)47-27/h4-7,16-19H,1-3,8-15H2,(H3,34,35)(H3,36,37)
AuxInfo	1/1/N:33,31,32,1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,34,40,35,41,38,39,36,37,44,45,42,43,46,47/E:(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)/gE:(1,2)/F:m/E:(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)(34,36)(35,37)(38,39)(40,41)(42,43)(44,45)(46,47)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22;s31s32;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;s35;s40;s40;s41;s41;/rC:4.8308,-3.2043,0;8.2949,10.2295,0;4.3331,-2.3304,0;7.7972,9.3556,0;3.3274,-4.0725,0;6.7915,11.0977,0;1.8388,-2.9992,0;5.3029,10.0244,0;2.8239,-3.2085,0;6.288,10.2337,0;4.328,-4.0754,0;7.7921,11.1006,0;3.3274,-2.3364,0;6.7915,9.3616,0;1.7334,-1.9976,0;5.1975,9.0228,0;4.8268,-4.9421,0;8.2909,11.9673,0;.8674,-1.4976,0;4.3315,8.5228,0;.8674,2.5126,0;4.3315,4.5126,0;;1.7348,0,0;5.1989,7.0252,0;3.4641,7.0252,0;0,1.0051,0;1.7348,1.0051,0;5.1989,6.0201,0;3.4641,6.0201,0;1.7334,3.0126,0;3.4655,4.0126,0;2.5995,3.5126,0;5.8268,-4.9435,0;7.7897,12.8326,0;.8674,-.4976,0;4.3315,7.5228,0;.8674,1.5126,0;4.3315,5.5126,0;4.3256,-5.8074,0;9.2909,11.9687,0;.0014,-1.9976,0;3.4655,9.0228,0;.0014,3.0126,0;5.1975,4.0126,0;2.6534,-1.5881,0;6.1175,8.6133,0;5.3308,-3.2057,0;8.7949,10.2309,0;4.583,-1.8973,0;8.0471,8.9225,0;3.0776,-4.5057,0;6.5417,11.5309,0;1.4672,-3.3338,0;4.9313,10.359,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;5.369,7.4954,0;5.6914,6.9388,0;2.9716,6.9388,0;3.294,7.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.6911,6.1079,0;5.3717,5.5509,0;3.2913,5.5509,0;2.9719,6.1079,0;1.4834,3.4456,0;1.9834,2.5796,0;3.7155,3.5796,0;3.2155,4.4456,0;2.3495,3.9456,0;2.8495,3.0796,0;6.0762,-5.3768,0;8.0391,13.266,0;3.8256,-5.8067,0;4.575,-6.2408,0;9.5415,11.536,0;9.5403,12.402,0;
Duplicates	CHEMBL110536_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110536_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110536_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110536_s0_p0.sdf