CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110645_s0_p0 (11515)

Formula C₃₁H₃₂N₈O₆

MW 612.64

InChIKey XREVYUWVWGLALD-NBRVHPTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 1

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 -2.59

logP 2.7579

PSA 207.26

MR 179.91

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.45907

PM7_Total_Energy_ev -7498.44928

PM7_Electronic_Energy_ev -72403.71069

PM7_Dipole_Debye 4.16217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 599.06

PM7_COSMO_Volue_cubic_ang 695.95

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 3.592909052781004

OPENEYE_Name 2-[4-[3-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-3-oxo-propanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine

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

InChI 1/C31H32N8O6/c32-28(33)18-1-3-22-20(13-18)15-24(44-22)30(42)38-9-5-36(6-10-38)26(40)17-27(41)37-7-11-39(12-8-37)31(43)25-16-21-14-19(29(34)35)2-4-23(21)45-25/h1-4,13-16H,5-12,17H2,(H3,32,33)(H3,34,35)/f/h32,34H,33,35H2

InChI_3D 1S/C31H32N8O6/c32-28(33)18-1-3-22-20(13-18)15-24(44-22)30(42)38-9-5-36(6-10-38)26(40)17-27(41)37-7-11-39(12-8-37)31(43)25-16-21-14-19(29(34)35)2-4-23(21)45-25/h1-4,13-16H,5-12,17H2,(H3,32,33)(H3,34,35)

AuxInfo 1/1/N:1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,31,11,12,9,10,13,14,15,16,21,22,17,18,19,20,32,38,33,39,36,37,34,35,42,43,40,41,44,45/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(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)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,34)(33,35)(36,37)(38,39)(40,41)(42,43)(44,45)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21s22;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;s33;s38;s38;s39;s39;/rC:4.8308,-3.2043,0;6.5629,9.2295,0;4.3331,-2.3304,0;6.0651,8.3556,0;3.3274,-4.0725,0;5.0594,10.0977,0;1.8388,-2.9992,0;3.5708,9.0244,0;2.8239,-3.2085,0;4.556,9.2337,0;4.328,-4.0754,0;6.06,10.1006,0;3.3274,-2.3364,0;5.0594,8.3616,0;1.7334,-1.9976,0;3.4655,8.0228,0;4.8268,-4.9421,0;6.5588,10.9673,0;.8674,-1.4976,0;2.5995,7.5228,0;.8674,2.5126,0;2.5995,3.5126,0;;1.7348,0,0;3.4669,6.0252,0;1.7321,6.0252,0;0,1.0051,0;1.7348,1.0051,0;3.4669,5.0201,0;1.7321,5.0201,0;1.7334,3.0126,0;5.8268,-4.9435,0;6.0576,11.8326,0;.8674,-.4976,0;2.5995,6.5228,0;.8674,1.5126,0;2.5995,4.5126,0;4.3256,-5.8074,0;7.5588,10.9687,0;.0014,-1.9976,0;1.7334,8.0228,0;.0014,3.0126,0;3.4655,3.0126,0;2.6534,-1.5881,0;4.3854,7.6133,0;5.3308,-3.2057,0;7.0629,9.2309,0;4.583,-1.8973,0;6.3151,7.9225,0;3.0776,-4.5057,0;4.8097,10.5309,0;1.4672,-3.3338,0;3.1993,9.359,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;3.637,6.4954,0;3.9593,5.9388,0;1.2396,5.9388,0;1.5619,6.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.9591,5.1079,0;3.6397,4.5509,0;1.5592,4.5509,0;1.2398,5.1079,0;1.4834,3.4456,0;1.9834,2.5796,0;6.0762,-5.3768,0;6.307,12.266,0;3.8256,-5.8067,0;4.575,-6.2408,0;7.8094,10.536,0;7.8082,11.402,0;

Duplicates CHEMBL110645_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110645_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110645_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110645_s0_p0.sdf

Formula	C₃₁H₃₂N₈O₆
MW	612.64
InChIKey	XREVYUWVWGLALD-NBRVHPTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	1
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	-2.59
logP	2.7579
PSA	207.26
MR	179.91
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.45907
PM7_Total_Energy_ev	-7498.44928
PM7_Electronic_Energy_ev	-72403.71069
PM7_Dipole_Debye	4.16217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	599.06
PM7_COSMO_Volue_cubic_ang	695.95
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	3.592909052781004
OPENEYE_Name	2-[4-[3-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-3-oxo-propanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CC(=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)CC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N
InChI	1/C31H32N8O6/c32-28(33)18-1-3-22-20(13-18)15-24(44-22)30(42)38-9-5-36(6-10-38)26(40)17-27(41)37-7-11-39(12-8-37)31(43)25-16-21-14-19(29(34)35)2-4-23(21)45-25/h1-4,13-16H,5-12,17H2,(H3,32,33)(H3,34,35)/f/h32,34H,33,35H2
InChI_3D	1S/C31H32N8O6/c32-28(33)18-1-3-22-20(13-18)15-24(44-22)30(42)38-9-5-36(6-10-38)26(40)17-27(41)37-7-11-39(12-8-37)31(43)25-16-21-14-19(29(34)35)2-4-23(21)45-25/h1-4,13-16H,5-12,17H2,(H3,32,33)(H3,34,35)
AuxInfo	1/1/N:1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,31,11,12,9,10,13,14,15,16,21,22,17,18,19,20,32,38,33,39,36,37,34,35,42,43,40,41,44,45/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(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)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,34)(33,35)(36,37)(38,39)(40,41)(42,43)(44,45)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21s22;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;s33;s38;s38;s39;s39;/rC:4.8308,-3.2043,0;6.5629,9.2295,0;4.3331,-2.3304,0;6.0651,8.3556,0;3.3274,-4.0725,0;5.0594,10.0977,0;1.8388,-2.9992,0;3.5708,9.0244,0;2.8239,-3.2085,0;4.556,9.2337,0;4.328,-4.0754,0;6.06,10.1006,0;3.3274,-2.3364,0;5.0594,8.3616,0;1.7334,-1.9976,0;3.4655,8.0228,0;4.8268,-4.9421,0;6.5588,10.9673,0;.8674,-1.4976,0;2.5995,7.5228,0;.8674,2.5126,0;2.5995,3.5126,0;;1.7348,0,0;3.4669,6.0252,0;1.7321,6.0252,0;0,1.0051,0;1.7348,1.0051,0;3.4669,5.0201,0;1.7321,5.0201,0;1.7334,3.0126,0;5.8268,-4.9435,0;6.0576,11.8326,0;.8674,-.4976,0;2.5995,6.5228,0;.8674,1.5126,0;2.5995,4.5126,0;4.3256,-5.8074,0;7.5588,10.9687,0;.0014,-1.9976,0;1.7334,8.0228,0;.0014,3.0126,0;3.4655,3.0126,0;2.6534,-1.5881,0;4.3854,7.6133,0;5.3308,-3.2057,0;7.0629,9.2309,0;4.583,-1.8973,0;6.3151,7.9225,0;3.0776,-4.5057,0;4.8097,10.5309,0;1.4672,-3.3338,0;3.1993,9.359,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;3.637,6.4954,0;3.9593,5.9388,0;1.2396,5.9388,0;1.5619,6.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.9591,5.1079,0;3.6397,4.5509,0;1.5592,4.5509,0;1.2398,5.1079,0;1.4834,3.4456,0;1.9834,2.5796,0;6.0762,-5.3768,0;6.307,12.266,0;3.8256,-5.8067,0;4.575,-6.2408,0;7.8094,10.536,0;7.8082,11.402,0;
Duplicates	CHEMBL110645_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110645_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110645_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110645_s0_p0.sdf