CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109251_s0_p0 (9928)

Formula C₃₂H₃₄N₈O₆

MW 626.67

InChIKey NZIXPJNCBJKSQJ-LMRRUWFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

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 -2.5

logP 3.148

PSA 207.26

MR 184.717

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.26706

PM7_Total_Energy_ev -7648.52334

PM7_Electronic_Energy_ev -71769.2578

PM7_Dipole_Debye 3.7183

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 625.3

PM7_COSMO_Volue_cubic_ang 721.31

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 3.5130753117206983

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

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

InChI 1/C32H34N8O6/c33-29(34)19-1-3-23-21(15-19)17-25(45-23)31(43)39-11-7-37(8-12-39)27(41)5-6-28(42)38-9-13-40(14-10-38)32(44)26-18-22-16-20(30(35)36)2-4-24(22)46-26/h1-4,15-18H,5-14H2,(H3,33,34)(H3,35,36)/f/h33,35H,34,36H2

InChI_3D 1S/C32H34N8O6/c33-29(34)19-1-3-23-21(15-19)17-25(45-23)31(43)39-11-7-37(8-12-39)27(41)5-6-28(42)38-9-13-40(14-10-38)32(44)26-18-22-16-20(30(35)36)2-4-24(22)46-26/h1-4,15-18H,5-14H2,(H3,33,34)(H3,35,36)

AuxInfo 1/1/N:1,2,3,4,31,32,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,33,39,34,40,37,38,35,36,43,44,41,42,45,46/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)/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)(33,35)(34,36)(37,38)(39,40)(41,42)(43,44)(45,46)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22s31;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;s34;s39;s39;s40;s40;/rC:4.8308,-3.2043,0;7.4289,9.7295,0;4.3331,-2.3304,0;6.9311,8.8556,0;3.3274,-4.0725,0;5.9254,10.5977,0;1.8388,-2.9992,0;4.4368,9.5244,0;2.8239,-3.2085,0;5.422,9.7337,0;4.328,-4.0754,0;6.9261,10.6006,0;3.3274,-2.3364,0;5.9254,8.8616,0;1.7334,-1.9976,0;4.3315,8.5228,0;4.8268,-4.9421,0;7.4249,11.4673,0;.8674,-1.4976,0;3.4655,8.0228,0;.8674,2.5126,0;3.4655,4.0126,0;;1.7348,0,0;4.3329,6.5252,0;2.5981,6.5252,0;0,1.0051,0;1.7348,1.0051,0;4.3329,5.5201,0;2.5981,5.5201,0;1.7334,3.0126,0;2.5995,3.5126,0;5.8268,-4.9435,0;6.9237,12.3326,0;.8674,-.4976,0;3.4655,7.0228,0;.8674,1.5126,0;3.4655,5.0126,0;4.3256,-5.8074,0;8.4249,11.4687,0;.0014,-1.9976,0;2.5995,8.5228,0;.0014,3.0126,0;4.3315,3.5126,0;2.6534,-1.5881,0;5.2515,8.1133,0;5.3308,-3.2057,0;7.9289,9.7309,0;4.583,-1.8973,0;7.1811,8.4225,0;3.0776,-4.5057,0;5.6757,11.0309,0;1.4672,-3.3338,0;4.0653,9.859,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.503,6.9954,0;4.8254,6.4388,0;2.1056,6.4388,0;2.4279,6.9954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.8251,5.6079,0;4.5057,5.0509,0;2.4253,5.0509,0;2.1058,5.6079,0;1.4834,3.4456,0;1.9834,2.5796,0;2.8495,3.0796,0;2.3495,3.9456,0;6.0762,-5.3768,0;7.1731,12.766,0;3.8256,-5.8067,0;4.575,-6.2408,0;8.6755,11.036,0;8.6743,11.902,0;

Duplicates CHEMBL109251_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109251_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109251_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109251_s0_p0.sdf

Formula	C₃₂H₃₄N₈O₆
MW	626.67
InChIKey	NZIXPJNCBJKSQJ-LMRRUWFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
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	-2.5
logP	3.148
PSA	207.26
MR	184.717
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.26706
PM7_Total_Energy_ev	-7648.52334
PM7_Electronic_Energy_ev	-71769.2578
PM7_Dipole_Debye	3.7183
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	625.3
PM7_COSMO_Volue_cubic_ang	721.31
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	3.5130753117206983
OPENEYE_Name	2-[4-[4-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-4-oxo-butanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCC(=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)CCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N
InChI	1/C32H34N8O6/c33-29(34)19-1-3-23-21(15-19)17-25(45-23)31(43)39-11-7-37(8-12-39)27(41)5-6-28(42)38-9-13-40(14-10-38)32(44)26-18-22-16-20(30(35)36)2-4-24(22)46-26/h1-4,15-18H,5-14H2,(H3,33,34)(H3,35,36)/f/h33,35H,34,36H2
InChI_3D	1S/C32H34N8O6/c33-29(34)19-1-3-23-21(15-19)17-25(45-23)31(43)39-11-7-37(8-12-39)27(41)5-6-28(42)38-9-13-40(14-10-38)32(44)26-18-22-16-20(30(35)36)2-4-24(22)46-26/h1-4,15-18H,5-14H2,(H3,33,34)(H3,35,36)
AuxInfo	1/1/N:1,2,3,4,31,32,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,33,39,34,40,37,38,35,36,43,44,41,42,45,46/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)/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)(33,35)(34,36)(37,38)(39,40)(41,42)(43,44)(45,46)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22s31;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;s34;s39;s39;s40;s40;/rC:4.8308,-3.2043,0;7.4289,9.7295,0;4.3331,-2.3304,0;6.9311,8.8556,0;3.3274,-4.0725,0;5.9254,10.5977,0;1.8388,-2.9992,0;4.4368,9.5244,0;2.8239,-3.2085,0;5.422,9.7337,0;4.328,-4.0754,0;6.9261,10.6006,0;3.3274,-2.3364,0;5.9254,8.8616,0;1.7334,-1.9976,0;4.3315,8.5228,0;4.8268,-4.9421,0;7.4249,11.4673,0;.8674,-1.4976,0;3.4655,8.0228,0;.8674,2.5126,0;3.4655,4.0126,0;;1.7348,0,0;4.3329,6.5252,0;2.5981,6.5252,0;0,1.0051,0;1.7348,1.0051,0;4.3329,5.5201,0;2.5981,5.5201,0;1.7334,3.0126,0;2.5995,3.5126,0;5.8268,-4.9435,0;6.9237,12.3326,0;.8674,-.4976,0;3.4655,7.0228,0;.8674,1.5126,0;3.4655,5.0126,0;4.3256,-5.8074,0;8.4249,11.4687,0;.0014,-1.9976,0;2.5995,8.5228,0;.0014,3.0126,0;4.3315,3.5126,0;2.6534,-1.5881,0;5.2515,8.1133,0;5.3308,-3.2057,0;7.9289,9.7309,0;4.583,-1.8973,0;7.1811,8.4225,0;3.0776,-4.5057,0;5.6757,11.0309,0;1.4672,-3.3338,0;4.0653,9.859,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.503,6.9954,0;4.8254,6.4388,0;2.1056,6.4388,0;2.4279,6.9954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.8251,5.6079,0;4.5057,5.0509,0;2.4253,5.0509,0;2.1058,5.6079,0;1.4834,3.4456,0;1.9834,2.5796,0;2.8495,3.0796,0;2.3495,3.9456,0;6.0762,-5.3768,0;7.1731,12.766,0;3.8256,-5.8067,0;4.575,-6.2408,0;8.6755,11.036,0;8.6743,11.902,0;
Duplicates	CHEMBL109251_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109251_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109251_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109251_s0_p0.sdf