CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189370_s0_p7 (103613)

Formula C₃₃H₅₄NO₁₆

MW 720.79

InChIKey FYZZDZVZFRCZJB-XWYJEVJVNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 108

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 39

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 0.4297

PSA 310.36

MR 179.015

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -792.98532

PM7_Total_Energy_ev -9697.74102

PM7_Electronic_Energy_ev -111830.22752

PM7_Dipole_Debye 53.08301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.514

PM7_LUMO_Energy_ev 5.685

PM7_COSMO_Area_square_ang 641.47

PM7_COSMO_Volue_cubic_ang 887.12

PM7_Electron_Affinity_ev -5.685

PM7_Ionization_Energy_ev 0.514

PM7_Energy_Gap_ev 6.199

PM7_Global_Hardness_ev 3.0995

PM7_Global_Softness_ev 0.32263268269075657

PM7_Chemical_Potential_ev 2.5855

PM7_Electronigativity_ev -2.5855

PM7_Back_Donation_Energy_ev -0.774875

PM7_Electrophilicity_ev 1.0783691321180835

OPENEYE_Name (2~{R})-2-[2-[(1~{S},3~{S},5~{R},10~{R},11~{R},12~{R})-13-azaniumyl-1-[(1~{S},2~{S})-1-[(3~{R})-3,4-dicarboxylatobutanoyl]oxy-2-methyl-hexyl]-5,10,11,12-tetrahydroxy-3-methyl-tridecoxy]-2-oxo-ethyl]butanedioate

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

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

InChI 1/C33H57NO16/c1-4-5-8-19(3)31(50-29(43)16-21(33(47)48)14-27(40)41)25(49-28(42)15-20(32(45)46)13-26(38)39)12-18(2)11-22(35)9-6-7-10-23(36)30(44)24(37)17-34/h18-25,30-31,35-37,44H,4-17,34H2,1-3H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)/p-3/fC33H54NO16/h34H/q-3

InChI_3D 1S/C33H57NO16/c1-4-5-8-19(3)31(50-29(43)16-21(33(47)48)14-27(40)41)25(49-28(42)15-20(32(45)46)13-26(38)39)12-18(2)11-22(35)9-6-7-10-23(36)30(44)24(37)17-34/h18-25,30-31,35-37,44H,4-17,34H2,1-3H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)/p+1/t18-,19-,20+,21+,22+,23+,24+,25-,30+,31-/m0/s1

AuxInfo 1/1/N:7,9,8,14,15,16,17,18,19,20,21,22,10,11,12,13,23,27,26,24,25,28,29,31,30,1,2,3,4,33,32,5,6,34,45,46,47,35,41,36,42,37,38,48,39,43,40,44,49,50/E:(38,39)(40,41)(45,46)(47,48)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s4;s7;s14;;s16;s15;s16;s17;;;;s5s10s12;s6s11s13;s8s18;s9s21s22;s19s21;s20;s22;s23;s26s30;s29s31;s23;d1;d2;d3;d4;d5;d6;s1;s2;s5;s6;s28;s29;s31;s33;s3s30;s4s32;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s45;s46;s47;s48;s34;/rC:;-7.866,-8.1603,0;-2,-3.4641,0;-5.866,-4.6962,0;-.134,-2.2321,0;-7.7321,-5.9282,0;-8.6962,-1.3301,0;-4.7321,-2.4641,0;-2.2679,-6.1962,0;-.5,-.866,0;-7.366,-7.2942,0;-1.5,-2.5981,0;-6.366,-5.5622,0;-7.8301,-1.8301,0;-6.9641,-2.3301,0;1.6962,-7.3301,0;2.5622,-7.8301,0;-6.0981,-2.8301,0;.8301,-6.8301,0;3.4282,-8.3301,0;-.9019,-5.8301,0;-2.634,-4.8301,0;6.8923,-10.3301,0;-1,-1.7321,0;-6.866,-6.4282,0;-5.2321,-3.3301,0;-1.7679,-5.3301,0;-.0359,-6.3301,0;4.2942,-8.8301,0;-3.5,-4.3301,0;6.0263,-9.8301,0;-4.366,-3.8301,0;5.1603,-9.3301,0;7.7583,-10.8301,0;1,0,0;-7.366,-9.0263,0;-1.5,-4.3301,0;-6.366,-3.8301,0;.7321,-1.7321,0;-8.5981,-6.4282,0;-.5,.866,0;-8.866,-8.1603,0;-.134,-3.2321,0;-7.7321,-4.9282,0;.4641,-5.4641,0;3.7942,-9.6962,0;5.5263,-10.6962,0;5.6603,-8.4641,0;-3,-3.4641,0;-4.866,-4.6962,0;-8.9462,-1.7631,0;-8.4462,-.8971,0;-9.1292,-1.0801,0;-4.299,-2.7141,0;-5.1651,-2.2141,0;-4.4821,-2.0311,0;-2.701,-5.9462,0;-1.8349,-6.4462,0;-2.5179,-6.6292,0;-.933,-.616,0;-.067,-1.116,0;-6.933,-7.5442,0;-7.799,-7.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.799,-5.3122,0;-5.933,-5.8122,0;-8.0801,-2.2631,0;-7.5801,-1.3971,0;-7.2141,-2.7631,0;-6.7141,-1.8971,0;1.9462,-6.8971,0;1.4462,-7.7631,0;2.3122,-8.2631,0;2.8122,-7.3971,0;-6.3481,-3.2631,0;-5.8481,-2.3971,0;1.0801,-6.3971,0;.5801,-7.2631,0;3.1782,-8.7631,0;3.6782,-7.8971,0;-1.1519,-6.2631,0;-.6519,-5.3971,0;-2.384,-4.3971,0;-2.884,-5.2631,0;7.1423,-9.8971,0;6.6423,-10.7631,0;-1.433,-1.4821,0;-6.433,-6.6782,0;-5.4821,-3.7631,0;-1.5179,-4.8971,0;-.2859,-6.7631,0;4.5442,-8.3971,0;-3.75,-4.7631,0;6.2763,-9.3971,0;-4.116,-3.3971,0;4.9103,-9.7631,0;8.0083,-10.3971,0;7.5083,-11.2631,0;.9641,-5.4641,0;3.2942,-9.6962,0;5.7763,-11.1292,0;5.4103,-8.0311,0;8.1913,-11.0801,0;

Duplicates ChEBI189370_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p7.sdf

Formula	C₃₃H₅₄NO₁₆
MW	720.79
InChIKey	FYZZDZVZFRCZJB-XWYJEVJVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	108
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	39
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	0.4297
PSA	310.36
MR	179.015
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-792.98532
PM7_Total_Energy_ev	-9697.74102
PM7_Electronic_Energy_ev	-111830.22752
PM7_Dipole_Debye	53.08301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.514
PM7_LUMO_Energy_ev	5.685
PM7_COSMO_Area_square_ang	641.47
PM7_COSMO_Volue_cubic_ang	887.12
PM7_Electron_Affinity_ev	-5.685
PM7_Ionization_Energy_ev	0.514
PM7_Energy_Gap_ev	6.199
PM7_Global_Hardness_ev	3.0995
PM7_Global_Softness_ev	0.32263268269075657
PM7_Chemical_Potential_ev	2.5855
PM7_Electronigativity_ev	-2.5855
PM7_Back_Donation_Energy_ev	-0.774875
PM7_Electrophilicity_ev	1.0783691321180835
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},5~{R},10~{R},11~{R},12~{R})-13-azaniumyl-1-[(1~{S},2~{S})-1-[(3~{R})-3,4-dicarboxylatobutanoyl]oxy-2-methyl-hexyl]-5,10,11,12-tetrahydroxy-3-methyl-tridecoxy]-2-oxo-ethyl]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])CC(=O)OC(CC(C)CC(CCCCC(C(C(C[NH3+])O)O)O)O)C(C(C)CCCC)OC(=O)CC(C(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	CCCC[C@@H]([C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](C[C@@H](CCCC[C@H]([C@H]([C@@H](C[NH3+])O)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI	1/C33H57NO16/c1-4-5-8-19(3)31(50-29(43)16-21(33(47)48)14-27(40)41)25(49-28(42)15-20(32(45)46)13-26(38)39)12-18(2)11-22(35)9-6-7-10-23(36)30(44)24(37)17-34/h18-25,30-31,35-37,44H,4-17,34H2,1-3H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)/p-3/fC33H54NO16/h34H/q-3
InChI_3D	1S/C33H57NO16/c1-4-5-8-19(3)31(50-29(43)16-21(33(47)48)14-27(40)41)25(49-28(42)15-20(32(45)46)13-26(38)39)12-18(2)11-22(35)9-6-7-10-23(36)30(44)24(37)17-34/h18-25,30-31,35-37,44H,4-17,34H2,1-3H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)/p+1/t18-,19-,20+,21+,22+,23+,24+,25-,30+,31-/m0/s1
AuxInfo	1/1/N:7,9,8,14,15,16,17,18,19,20,21,22,10,11,12,13,23,27,26,24,25,28,29,31,30,1,2,3,4,33,32,5,6,34,45,46,47,35,41,36,42,37,38,48,39,43,40,44,49,50/E:(38,39)(40,41)(45,46)(47,48)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s4;s7;s14;;s16;s15;s16;s17;;;;s5s10s12;s6s11s13;s8s18;s9s21s22;s19s21;s20;s22;s23;s26s30;s29s31;s23;d1;d2;d3;d4;d5;d6;s1;s2;s5;s6;s28;s29;s31;s33;s3s30;s4s32;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s45;s46;s47;s48;s34;/rC:;-7.866,-8.1603,0;-2,-3.4641,0;-5.866,-4.6962,0;-.134,-2.2321,0;-7.7321,-5.9282,0;-8.6962,-1.3301,0;-4.7321,-2.4641,0;-2.2679,-6.1962,0;-.5,-.866,0;-7.366,-7.2942,0;-1.5,-2.5981,0;-6.366,-5.5622,0;-7.8301,-1.8301,0;-6.9641,-2.3301,0;1.6962,-7.3301,0;2.5622,-7.8301,0;-6.0981,-2.8301,0;.8301,-6.8301,0;3.4282,-8.3301,0;-.9019,-5.8301,0;-2.634,-4.8301,0;6.8923,-10.3301,0;-1,-1.7321,0;-6.866,-6.4282,0;-5.2321,-3.3301,0;-1.7679,-5.3301,0;-.0359,-6.3301,0;4.2942,-8.8301,0;-3.5,-4.3301,0;6.0263,-9.8301,0;-4.366,-3.8301,0;5.1603,-9.3301,0;7.7583,-10.8301,0;1,0,0;-7.366,-9.0263,0;-1.5,-4.3301,0;-6.366,-3.8301,0;.7321,-1.7321,0;-8.5981,-6.4282,0;-.5,.866,0;-8.866,-8.1603,0;-.134,-3.2321,0;-7.7321,-4.9282,0;.4641,-5.4641,0;3.7942,-9.6962,0;5.5263,-10.6962,0;5.6603,-8.4641,0;-3,-3.4641,0;-4.866,-4.6962,0;-8.9462,-1.7631,0;-8.4462,-.8971,0;-9.1292,-1.0801,0;-4.299,-2.7141,0;-5.1651,-2.2141,0;-4.4821,-2.0311,0;-2.701,-5.9462,0;-1.8349,-6.4462,0;-2.5179,-6.6292,0;-.933,-.616,0;-.067,-1.116,0;-6.933,-7.5442,0;-7.799,-7.0442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.799,-5.3122,0;-5.933,-5.8122,0;-8.0801,-2.2631,0;-7.5801,-1.3971,0;-7.2141,-2.7631,0;-6.7141,-1.8971,0;1.9462,-6.8971,0;1.4462,-7.7631,0;2.3122,-8.2631,0;2.8122,-7.3971,0;-6.3481,-3.2631,0;-5.8481,-2.3971,0;1.0801,-6.3971,0;.5801,-7.2631,0;3.1782,-8.7631,0;3.6782,-7.8971,0;-1.1519,-6.2631,0;-.6519,-5.3971,0;-2.384,-4.3971,0;-2.884,-5.2631,0;7.1423,-9.8971,0;6.6423,-10.7631,0;-1.433,-1.4821,0;-6.433,-6.6782,0;-5.4821,-3.7631,0;-1.5179,-4.8971,0;-.2859,-6.7631,0;4.5442,-8.3971,0;-3.75,-4.7631,0;6.2763,-9.3971,0;-4.116,-3.3971,0;4.9103,-9.7631,0;8.0083,-10.3971,0;7.5083,-11.2631,0;.9641,-5.4641,0;3.2942,-9.6962,0;5.7763,-11.1292,0;5.4103,-8.0311,0;8.1913,-11.0801,0;
Duplicates	ChEBI189370_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p7.sdf