CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109660_s0_p7 (10394)

Formula C₃₀H₅₀N₁₀O₆

MW 646.79

InChIKey PQNPMARPUWCXBG-IKWRRGQZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 16

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.96

logP 1.6544

PSA 227.84

MR 189.121

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.5656

PM7_Total_Energy_ev -7980.7058

PM7_Electronic_Energy_ev -73140.45907

PM7_Dipole_Debye 1.33058

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev -4.764

PM7_COSMO_Area_square_ang 710.82

PM7_COSMO_Volue_cubic_ang 790.54

PM7_Electron_Affinity_ev 4.764

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 5.833

PM7_Global_Hardness_ev 2.9165

PM7_Global_Softness_ev 0.34287673581347505

PM7_Chemical_Potential_ev -7.6805

PM7_Electronigativity_ev 7.6805

PM7_Back_Donation_Energy_ev -0.729125

PM7_Electrophilicity_ev 10.113163080747471

OPENEYE_Name [amino-[[5-[4-[2-[4-[2-[4-[5-[[amino(azaniumylidene)methyl]amino]pentanoyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazin-1-yl]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)CCCCNC(=[NH2+])N)OCC(=O)N3CCN(CC3)C(=O)CCCCNC(=[NH2+])N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)CCCCNC(=[NH2])N)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)CCCCNC(=[NH2])N

InChI 1/C30H48N10O6/c31-29(32)35-11-3-1-5-25(41)37-13-17-39(18-14-37)27(43)21-45-23-7-9-24(10-8-23)46-22-28(44)40-19-15-38(16-20-40)26(42)6-2-4-12-36-30(33)34/h7-10H,1-6,11-22H2,(H4,31,32,35)(H4,33,34,36)/p+2/fC30H50N10O6/h35-36H,31-34H2/q+2

InChI_3D 1S/C30H50N10O6/c31-29(32)35-11-3-1-5-25(41)37-13-17-39(18-14-37)27(43)21-45-23-7-9-24(10-8-23)46-22-28(44)40-19-15-38(16-20-40)26(42)6-2-4-12-36-30(33)34/h7-10,35-36H,1-6,11-22,31-34H2

AuxInfo 1/1/N:25,26,27,28,21,22,1,3,2,4,29,30,13,14,15,16,17,18,19,20,23,24,5,6,7,8,9,10,11,12,31,37,32,38,39,40,33,34,35,36,41,42,43,44,45,46/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:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;;s13;s14;s15;s16;s7;s8;s9;s10;s21;s22;s25;s26;s27;s28;d11;d12;s7s13s14;s8s15s16;s9s17s18;s10s19s20;s11;s12;s11s29;s12s30;d7;d8;d9;d10;s5s23;s6s24;s1;s2;s3;s4;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;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;s39;s40;s31;s32;/rC:4.3301,3.5151,0;5.2006,3.0125,0;3.4626,2.0126,0;4.3331,1.51,0;3.4655,3.0126,0;5.2065,2.0074,0;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;5.1975,-4.9976,0;12.1347,10.0176,0;;1.7348,0,0;8.672,5.02,0;6.9372,5.02,0;0,1.0051,0;1.7348,1.0051,0;8.672,4.0149,0;6.9372,4.0149,0;1.7334,-1.9976,0;8.6706,7.0176,0;1.7334,3.0126,0;6.9386,2.0074,0;2.5994,-2.4976,0;9.5367,7.5176,0;3.4655,-2.9976,0;10.4027,8.0176,0;4.3315,-3.4976,0;11.2687,8.5176,0;4.3315,-5.4976,0;11.2687,10.5176,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;6.0636,-5.4976,0;13.0008,10.5176,0;5.1975,-3.9976,0;12.1347,9.0176,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;2.5995,3.5126,0;6.0726,1.5074,0;4.3293,4.0151,0;5.6329,3.2638,0;3.0292,1.7632,0;4.3316,1.01,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;8.8422,5.4902,0;9.1645,4.9336,0;6.4447,4.9336,0;6.7671,5.4902,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.1642,4.1027,0;8.8448,3.5457,0;6.7644,3.5457,0;6.445,4.1027,0;1.4834,-2.4306,0;1.9834,-1.5646,0;8.4206,7.4506,0;8.9206,6.5846,0;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;2.3494,-2.9306,0;2.8494,-2.0646,0;9.2867,7.9506,0;9.7867,7.0846,0;3.2155,-3.4306,0;3.7155,-2.5646,0;10.1527,8.4506,0;10.6527,7.5846,0;4.0815,-3.9306,0;4.5815,-3.0646,0;11.0187,8.9506,0;11.5187,8.0846,0;3.8985,-5.2476,0;10.8357,10.2676,0;6.0636,-5.9976,0;6.4966,-5.2476,0;13.0008,11.0176,0;13.4338,10.2676,0;5.6305,-3.7476,0;12.5677,8.7676,0;4.3315,-5.9976,0;11.2687,11.0176,0;

Duplicates CHEMBL109660_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109660_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109660_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109660_s0_p7.sdf

Formula	C₃₀H₅₀N₁₀O₆
MW	646.79
InChIKey	PQNPMARPUWCXBG-IKWRRGQZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	16
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.96
logP	1.6544
PSA	227.84
MR	189.121
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.5656
PM7_Total_Energy_ev	-7980.7058
PM7_Electronic_Energy_ev	-73140.45907
PM7_Dipole_Debye	1.33058
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	-4.764
PM7_COSMO_Area_square_ang	710.82
PM7_COSMO_Volue_cubic_ang	790.54
PM7_Electron_Affinity_ev	4.764
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	5.833
PM7_Global_Hardness_ev	2.9165
PM7_Global_Softness_ev	0.34287673581347505
PM7_Chemical_Potential_ev	-7.6805
PM7_Electronigativity_ev	7.6805
PM7_Back_Donation_Energy_ev	-0.729125
PM7_Electrophilicity_ev	10.113163080747471
OPENEYE_Name	[amino-[[5-[4-[2-[4-[2-[4-[5-[[amino(azaniumylidene)methyl]amino]pentanoyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazin-1-yl]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)CCCCNC(=[NH2+])N)OCC(=O)N3CCN(CC3)C(=O)CCCCNC(=[NH2+])N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)CCCCNC(=[NH2])N)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)CCCCNC(=[NH2])N
InChI	1/C30H48N10O6/c31-29(32)35-11-3-1-5-25(41)37-13-17-39(18-14-37)27(43)21-45-23-7-9-24(10-8-23)46-22-28(44)40-19-15-38(16-20-40)26(42)6-2-4-12-36-30(33)34/h7-10H,1-6,11-22H2,(H4,31,32,35)(H4,33,34,36)/p+2/fC30H50N10O6/h35-36H,31-34H2/q+2
InChI_3D	1S/C30H50N10O6/c31-29(32)35-11-3-1-5-25(41)37-13-17-39(18-14-37)27(43)21-45-23-7-9-24(10-8-23)46-22-28(44)40-19-15-38(16-20-40)26(42)6-2-4-12-36-30(33)34/h7-10,35-36H,1-6,11-22,31-34H2
AuxInfo	1/1/N:25,26,27,28,21,22,1,3,2,4,29,30,13,14,15,16,17,18,19,20,23,24,5,6,7,8,9,10,11,12,31,37,32,38,39,40,33,34,35,36,41,42,43,44,45,46/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:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;;;;s13;s14;s15;s16;s7;s8;s9;s10;s21;s22;s25;s26;s27;s28;d11;d12;s7s13s14;s8s15s16;s9s17s18;s10s19s20;s11;s12;s11s29;s12s30;d7;d8;d9;d10;s5s23;s6s24;s1;s2;s3;s4;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;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;s39;s40;s31;s32;/rC:4.3301,3.5151,0;5.2006,3.0125,0;3.4626,2.0126,0;4.3331,1.51,0;3.4655,3.0126,0;5.2065,2.0074,0;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;5.1975,-4.9976,0;12.1347,10.0176,0;;1.7348,0,0;8.672,5.02,0;6.9372,5.02,0;0,1.0051,0;1.7348,1.0051,0;8.672,4.0149,0;6.9372,4.0149,0;1.7334,-1.9976,0;8.6706,7.0176,0;1.7334,3.0126,0;6.9386,2.0074,0;2.5994,-2.4976,0;9.5367,7.5176,0;3.4655,-2.9976,0;10.4027,8.0176,0;4.3315,-3.4976,0;11.2687,8.5176,0;4.3315,-5.4976,0;11.2687,10.5176,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;6.0636,-5.4976,0;13.0008,10.5176,0;5.1975,-3.9976,0;12.1347,9.0176,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;2.5995,3.5126,0;6.0726,1.5074,0;4.3293,4.0151,0;5.6329,3.2638,0;3.0292,1.7632,0;4.3316,1.01,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;8.8422,5.4902,0;9.1645,4.9336,0;6.4447,4.9336,0;6.7671,5.4902,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.1642,4.1027,0;8.8448,3.5457,0;6.7644,3.5457,0;6.445,4.1027,0;1.4834,-2.4306,0;1.9834,-1.5646,0;8.4206,7.4506,0;8.9206,6.5846,0;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;2.3494,-2.9306,0;2.8494,-2.0646,0;9.2867,7.9506,0;9.7867,7.0846,0;3.2155,-3.4306,0;3.7155,-2.5646,0;10.1527,8.4506,0;10.6527,7.5846,0;4.0815,-3.9306,0;4.5815,-3.0646,0;11.0187,8.9506,0;11.5187,8.0846,0;3.8985,-5.2476,0;10.8357,10.2676,0;6.0636,-5.9976,0;6.4966,-5.2476,0;13.0008,11.0176,0;13.4338,10.2676,0;5.6305,-3.7476,0;12.5677,8.7676,0;4.3315,-5.9976,0;11.2687,11.0176,0;
Duplicates	CHEMBL109660_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109660_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109660_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109660_s0_p7.sdf