CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105491_p7 (5697)

Formula C₃₆H₇₃N₁₀O₈

MW 774.04

InChIKey LSSUVKDIIVBTSI-ZPSDEAHJNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 128

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 18

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.64

logP -1.6957

PSA 322.46

MR 210.808

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.81676

PM7_Total_Energy_ev -9613.45931

PM7_Electronic_Energy_ev -117755.88425

PM7_Dipole_Debye 39.93681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.167

PM7_LUMO_Energy_ev -6.79

PM7_COSMO_Area_square_ang 807.37

PM7_COSMO_Volue_cubic_ang 1021.78

PM7_Electron_Affinity_ev 6.79

PM7_Ionization_Energy_ev 13.167

PM7_Energy_Gap_ev 6.377

PM7_Global_Hardness_ev 3.1885

PM7_Global_Softness_ev 0.31362709738121375

PM7_Chemical_Potential_ev -9.9785

PM7_Electronigativity_ev 9.9785

PM7_Back_Donation_Energy_ev -0.797125

PM7_Electrophilicity_ev 15.613997530186609

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoate

SMILES C(=O)(C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCC[NH3+])C)CC(C)C)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CC(C)C)C

InChI 1/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/p+3/fC36H73N10O8/h37-46H/q+3

InChI_3D 1S/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/p+4/t23-,24-,25-,26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,33,29,30,34,31,32,1,6,2,3,4,5,7,37,38,39,40,41,45,42,46,43,44,47,52,48,49,50,51,53,54/E:(1,2)(3,4)(53,54)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s14;s15;s16;s14;s15;s16;;;s17;s18;s19;s1s8;s2s20;s3s21;s4s23;s5s24;s6s9;s7s22;s10s11s23;s12s13s24;s25;s26;s27;s29;s4s28;s1s30;s2s31;s3s32;s5s33;s6s34;d1;d2;d3;d4;d5;d6;d7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s37;s38;s39;s40;/rC:;3.5981,-.5,0;-1.5,-.134,0;1.2321,-.866,0;-2.7321,.7321,0;-5.2321,1.5981,0;-7.7321,.7321,0;-1,-1.7321,0;-4.2321,2.5981,0;3.3301,-3.2321,0;4.6962,-2.866,0;-3.366,-2.366,0;-4.7321,-2.7321,0;5.8301,-.634,0;-1.5,2.866,0;-6.7321,-1.2679,0;6.6962,-1.134,0;-1.5,3.866,0;-6.7321,-2.2679,0;4.9641,-.134,0;-1.5,1.866,0;-6.7321,-.2679,0;2.9641,-1.866,0;-3.7321,-1,0;7.5622,-1.634,0;-1.5,4.866,0;-6.7321,-3.2679,0;-.5,-.866,0;4.0981,.366,0;-1.5,.866,0;2.0981,-1.366,0;-3.2321,-.134,0;-4.2321,1.5981,0;-6.7321,.7321,0;3.8301,-2.366,0;-4.2321,-1.866,0;8.4282,-2.134,0;-1.5,5.866,0;-6.7321,-4.2679,0;3.2321,.866,0;.366,-1.366,0;-.5,.866,0;2.5981,-.5,0;-2.366,-.634,0;-3.2321,1.5981,0;-5.7321,.7321,0;1,0,0;4.0981,-1.366,0;-.634,-.634,0;1.2321,.134,0;-1.7321,.7321,0;-5.7321,2.4641,0;-8.2321,1.5981,0;-8.2321,-.134,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-3.7321,2.5981,0;-4.7321,2.5981,0;-4.2321,3.0981,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;-3.616,-2.799,0;-3.116,-1.933,0;-2.933,-2.616,0;-5.1651,-2.4821,0;-4.299,-2.9821,0;-4.9821,-3.1651,0;6.0801,-.201,0;5.5801,-1.067,0;-2,2.866,0;-1,2.866,0;-7.2321,-1.2679,0;-6.2321,-1.2679,0;6.9462,-.701,0;6.4462,-1.567,0;-1,3.866,0;-2,3.866,0;-7.2321,-2.2679,0;-6.2321,-2.2679,0;5.2141,.299,0;4.7141,-.567,0;-2,1.866,0;-1,1.866,0;-7.2321,-.2679,0;-6.2321,-.2679,0;2.7141,-2.299,0;3.2141,-1.433,0;-4.1651,-.75,0;-3.299,-1.25,0;7.8122,-1.201,0;7.3122,-2.067,0;-1,4.866,0;-2,4.866,0;-7.2321,-3.2679,0;-6.2321,-3.2679,0;-.933,-.616,0;4.3481,.799,0;-2,.866,0;1.8481,-1.799,0;-3.6651,.116,0;-4.2321,1.0981,0;-6.7321,1.2321,0;4.0801,-1.933,0;-4.6651,-1.616,0;8.6782,-1.701,0;8.1782,-2.567,0;-2,5.866,0;-1,5.866,0;-7.2321,-4.2679,0;-6.2321,-4.2679,0;2.9821,.433,0;3.4821,1.299,0;.366,-1.866,0;-.25,1.299,0;2.3481,-.067,0;-2.366,-1.134,0;-2.9821,2.0311,0;-5.4821,.299,0;8.8612,-2.384,0;-1.5,6.366,0;-6.7321,-4.7679,0;2.799,1.116,0;

Duplicates CHEMBL105491_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p7.sdf

Formula	C₃₆H₇₃N₁₀O₈
MW	774.04
InChIKey	LSSUVKDIIVBTSI-ZPSDEAHJNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	128
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	18
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.64
logP	-1.6957
PSA	322.46
MR	210.808
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.81676
PM7_Total_Energy_ev	-9613.45931
PM7_Electronic_Energy_ev	-117755.88425
PM7_Dipole_Debye	39.93681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.167
PM7_LUMO_Energy_ev	-6.79
PM7_COSMO_Area_square_ang	807.37
PM7_COSMO_Volue_cubic_ang	1021.78
PM7_Electron_Affinity_ev	6.79
PM7_Ionization_Energy_ev	13.167
PM7_Energy_Gap_ev	6.377
PM7_Global_Hardness_ev	3.1885
PM7_Global_Softness_ev	0.31362709738121375
PM7_Chemical_Potential_ev	-9.9785
PM7_Electronigativity_ev	9.9785
PM7_Back_Donation_Energy_ev	-0.797125
PM7_Electrophilicity_ev	15.613997530186609
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoate
SMILES	C(=O)(C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCC[NH3+])C)CC(C)C)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CC(C)C)C
InChI	1/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/p+3/fC36H73N10O8/h37-46H/q+3
InChI_3D	1S/C36H70N10O8/c1-21(2)19-28(45-32(49)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)33(50)46-29(20-22(3)4)35(52)42-24(6)31(48)44-27(36(53)54)15-9-12-18-39/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,53,54)/p+4/t23-,24-,25-,26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,33,29,30,34,31,32,1,6,2,3,4,5,7,37,38,39,40,41,45,42,46,43,44,47,52,48,49,50,51,53,54/E:(1,2)(3,4)(53,54)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s14;s15;s16;s14;s15;s16;;;s17;s18;s19;s1s8;s2s20;s3s21;s4s23;s5s24;s6s9;s7s22;s10s11s23;s12s13s24;s25;s26;s27;s29;s4s28;s1s30;s2s31;s3s32;s5s33;s6s34;d1;d2;d3;d4;d5;d6;d7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s37;s38;s39;s40;/rC:;3.5981,-.5,0;-1.5,-.134,0;1.2321,-.866,0;-2.7321,.7321,0;-5.2321,1.5981,0;-7.7321,.7321,0;-1,-1.7321,0;-4.2321,2.5981,0;3.3301,-3.2321,0;4.6962,-2.866,0;-3.366,-2.366,0;-4.7321,-2.7321,0;5.8301,-.634,0;-1.5,2.866,0;-6.7321,-1.2679,0;6.6962,-1.134,0;-1.5,3.866,0;-6.7321,-2.2679,0;4.9641,-.134,0;-1.5,1.866,0;-6.7321,-.2679,0;2.9641,-1.866,0;-3.7321,-1,0;7.5622,-1.634,0;-1.5,4.866,0;-6.7321,-3.2679,0;-.5,-.866,0;4.0981,.366,0;-1.5,.866,0;2.0981,-1.366,0;-3.2321,-.134,0;-4.2321,1.5981,0;-6.7321,.7321,0;3.8301,-2.366,0;-4.2321,-1.866,0;8.4282,-2.134,0;-1.5,5.866,0;-6.7321,-4.2679,0;3.2321,.866,0;.366,-1.366,0;-.5,.866,0;2.5981,-.5,0;-2.366,-.634,0;-3.2321,1.5981,0;-5.7321,.7321,0;1,0,0;4.0981,-1.366,0;-.634,-.634,0;1.2321,.134,0;-1.7321,.7321,0;-5.7321,2.4641,0;-8.2321,1.5981,0;-8.2321,-.134,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-3.7321,2.5981,0;-4.7321,2.5981,0;-4.2321,3.0981,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;-3.616,-2.799,0;-3.116,-1.933,0;-2.933,-2.616,0;-5.1651,-2.4821,0;-4.299,-2.9821,0;-4.9821,-3.1651,0;6.0801,-.201,0;5.5801,-1.067,0;-2,2.866,0;-1,2.866,0;-7.2321,-1.2679,0;-6.2321,-1.2679,0;6.9462,-.701,0;6.4462,-1.567,0;-1,3.866,0;-2,3.866,0;-7.2321,-2.2679,0;-6.2321,-2.2679,0;5.2141,.299,0;4.7141,-.567,0;-2,1.866,0;-1,1.866,0;-7.2321,-.2679,0;-6.2321,-.2679,0;2.7141,-2.299,0;3.2141,-1.433,0;-4.1651,-.75,0;-3.299,-1.25,0;7.8122,-1.201,0;7.3122,-2.067,0;-1,4.866,0;-2,4.866,0;-7.2321,-3.2679,0;-6.2321,-3.2679,0;-.933,-.616,0;4.3481,.799,0;-2,.866,0;1.8481,-1.799,0;-3.6651,.116,0;-4.2321,1.0981,0;-6.7321,1.2321,0;4.0801,-1.933,0;-4.6651,-1.616,0;8.6782,-1.701,0;8.1782,-2.567,0;-2,5.866,0;-1,5.866,0;-7.2321,-4.2679,0;-6.2321,-4.2679,0;2.9821,.433,0;3.4821,1.299,0;.366,-1.866,0;-.25,1.299,0;2.3481,-.067,0;-2.366,-1.134,0;-2.9821,2.0311,0;-5.4821,.299,0;8.8612,-2.384,0;-1.5,6.366,0;-6.7321,-4.7679,0;2.799,1.116,0;
Duplicates	CHEMBL105491_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105491_p7.sdf