CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38221_p7 (12284)

Formula C₃₄H₅₆NO₁₅

MW 718.81

InChIKey UVBUBMSSQKOIBE-ZFJGDXSXNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 110

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 38

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 16

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.08

logP 1.8474

PSA 290.13

MR 182.66

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -767.21793

PM7_Total_Energy_ev -9552.63626

PM7_Electronic_Energy_ev -111595.27306

PM7_Dipole_Debye 52.53403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.429

PM7_LUMO_Energy_ev 6.533

PM7_COSMO_Area_square_ang 644.69

PM7_COSMO_Volue_cubic_ang 891.45

PM7_Electron_Affinity_ev -6.533

PM7_Ionization_Energy_ev 0.429

PM7_Energy_Gap_ev 6.962

PM7_Global_Hardness_ev 3.481

PM7_Global_Softness_ev 0.2872737719046251

PM7_Chemical_Potential_ev 3.052

PM7_Electronigativity_ev -3.052

PM7_Back_Donation_Energy_ev -0.87025

PM7_Electrophilicity_ev 1.3379350761275495

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

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

InChI 1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/fC34H56NO15/h35H/q-3

InChI_3D 1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1

AuxInfo 1/1/N:7,9,8,10,15,16,17,18,19,20,21,22,23,11,12,13,14,24,28,27,29,25,26,30,31,33,32,1,2,3,4,34,5,6,35,46,47,48,36,42,37,43,38,39,40,44,41,45,49,50/E:(39,40)(41,42)(45,46)(47,48)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s3;s4;s7;s15;;s17;s16;s17;s18;;;;s5s11s13;s6s12s14;s8s19;s9s22s23;s10;s20s22;s21s24;s23;s24s29;s27s32;s29;d1;d2;d3;d4;d5;d6;s1;s2;s5;s6;s30;s31;s33;s3s32;s4s34;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s46;s47;s48;s35;/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;-.4378,-13.0263,0;-.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;2.0622,-8.6962,0;-.9019,-5.8301,0;-2.634,-4.8301,0;1.0622,-10.4282,0;-1,-1.7321,0;-6.866,-6.4282,0;-5.2321,-3.3301,0;-1.7679,-5.3301,0;.0622,-12.1603,0;-.0359,-6.3301,0;1.5622,-9.5622,0;-3.5,-4.3301,0;.5622,-11.2942,0;-4.366,-3.8301,0;.9282,-12.6603,0;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;.6962,-9.0622,0;-.3038,-10.7942,0;-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;-.8708,-12.7763,0;-.0048,-13.2763,0;-.6878,-13.4593,0;-.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;2.8122,-7.3971,0;2.9952,-8.0801,0;-6.3481,-3.2631,0;-5.8481,-2.3971,0;1.0801,-6.3971,0;.5801,-7.2631,0;1.6292,-8.4462,0;2.4952,-8.9462,0;-1.1519,-6.2631,0;-.6519,-5.3971,0;-2.384,-4.3971,0;-2.884,-5.2631,0;.6292,-10.1782,0;1.4952,-10.6782,0;-1.433,-1.4821,0;-6.433,-6.6782,0;-5.4821,-3.7631,0;-1.5179,-4.8971,0;-.3708,-11.9103,0;-.2859,-6.7631,0;1.9952,-9.8122,0;-3.75,-4.7631,0;.9952,-11.5442,0;-4.116,-3.3971,0;.6782,-13.0933,0;1.1782,-12.2272,0;.9641,-5.4641,0;.6962,-8.5622,0;-.3038,-10.2942,0;1.3612,-12.9103,0;

Duplicates ChEBI38221_p7;ChEBI62554;ChEBI185259_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38221_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38221_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38221_p7.sdf

Formula	C₃₄H₅₆NO₁₅
MW	718.81
InChIKey	UVBUBMSSQKOIBE-ZFJGDXSXNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	110
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	38
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	16
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.08
logP	1.8474
PSA	290.13
MR	182.66
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-767.21793
PM7_Total_Energy_ev	-9552.63626
PM7_Electronic_Energy_ev	-111595.27306
PM7_Dipole_Debye	52.53403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.429
PM7_LUMO_Energy_ev	6.533
PM7_COSMO_Area_square_ang	644.69
PM7_COSMO_Volue_cubic_ang	891.45
PM7_Electron_Affinity_ev	-6.533
PM7_Ionization_Energy_ev	0.429
PM7_Energy_Gap_ev	6.962
PM7_Global_Hardness_ev	3.481
PM7_Global_Softness_ev	0.2872737719046251
PM7_Chemical_Potential_ev	3.052
PM7_Electronigativity_ev	-3.052
PM7_Back_Donation_Energy_ev	-0.87025
PM7_Electrophilicity_ev	1.3379350761275495
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},5~{R},10~{R},12~{S},13~{S})-13-azaniumyl-1-[(1~{R},2~{R})-1-[(3~{R})-3,4-dicarboxylatobutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])CC(=O)OC(CC(C)CC(CCCCC(CC(C(C)[NH3+])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[C@@H]([C@@H]([NH3+])C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI	1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/fC34H56NO15/h35H/q-3
InChI_3D	1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
AuxInfo	1/1/N:7,9,8,10,15,16,17,18,19,20,21,22,23,11,12,13,14,24,28,27,29,25,26,30,31,33,32,1,2,3,4,34,5,6,35,46,47,48,36,42,37,43,38,39,40,44,41,45,49,50/E:(39,40)(41,42)(45,46)(47,48)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2;s3;s4;s7;s15;;s17;s16;s17;s18;;;;s5s11s13;s6s12s14;s8s19;s9s22s23;s10;s20s22;s21s24;s23;s24s29;s27s32;s29;d1;d2;d3;d4;d5;d6;s1;s2;s5;s6;s30;s31;s33;s3s32;s4s34;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s46;s47;s48;s35;/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;-.4378,-13.0263,0;-.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;2.0622,-8.6962,0;-.9019,-5.8301,0;-2.634,-4.8301,0;1.0622,-10.4282,0;-1,-1.7321,0;-6.866,-6.4282,0;-5.2321,-3.3301,0;-1.7679,-5.3301,0;.0622,-12.1603,0;-.0359,-6.3301,0;1.5622,-9.5622,0;-3.5,-4.3301,0;.5622,-11.2942,0;-4.366,-3.8301,0;.9282,-12.6603,0;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;.6962,-9.0622,0;-.3038,-10.7942,0;-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;-.8708,-12.7763,0;-.0048,-13.2763,0;-.6878,-13.4593,0;-.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;2.8122,-7.3971,0;2.9952,-8.0801,0;-6.3481,-3.2631,0;-5.8481,-2.3971,0;1.0801,-6.3971,0;.5801,-7.2631,0;1.6292,-8.4462,0;2.4952,-8.9462,0;-1.1519,-6.2631,0;-.6519,-5.3971,0;-2.384,-4.3971,0;-2.884,-5.2631,0;.6292,-10.1782,0;1.4952,-10.6782,0;-1.433,-1.4821,0;-6.433,-6.6782,0;-5.4821,-3.7631,0;-1.5179,-4.8971,0;-.3708,-11.9103,0;-.2859,-6.7631,0;1.9952,-9.8122,0;-3.75,-4.7631,0;.9952,-11.5442,0;-4.116,-3.3971,0;.6782,-13.0933,0;1.1782,-12.2272,0;.9641,-5.4641,0;.6962,-8.5622,0;-.3038,-10.2942,0;1.3612,-12.9103,0;
Duplicates	ChEBI38221_p7;ChEBI62554;ChEBI185259_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38221_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38221_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38221_p7.sdf