CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189370_s0_p0 (103612)

Formula C₃₃H₅₇NO₁₆

MW 723.81

InChIKey FYZZDZVZFRCZJB-CQASNYJQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 39

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.86

logP 1.8468

PSA 308.74

MR 177.757

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -802.73968

PM7_Total_Energy_ev -9738.29135

PM7_Electronic_Energy_ev -113947.98561

PM7_Dipole_Debye 3.54195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.224

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 641.17

PM7_COSMO_Volue_cubic_ang 921.33

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 10.224

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 2.339551881413911

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

SMILES C(=O)(CC(C(=O)O)CC(=O)OC(CC(C)CC(CCCCC(C(C(CN)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](CN)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)/f/h38,40,45,47H

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)/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:7,9,8,14,15,16,17,18,19,20,21,22,10,11,12,13,23,27,26,24,25,28,29,31,30,1,2,3,4,33,32,5,6,34,45,46,47,41,35,42,36,37,38,48,43,39,44,40,49,50/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;s44;s45;s46;s47;s48;/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;8.1913,-10.5801,0;7.7583,-11.3301,0;-.25,1.299,0;-9.116,-8.5933,0;.299,-3.4821,0;-8.1651,-4.6782,0;.9641,-5.4641,0;3.2942,-9.6962,0;5.7763,-11.1292,0;5.4103,-8.0311,0;

Duplicates ChEBI189370_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p0.sdf

Formula	C₃₃H₅₇NO₁₆
MW	723.81
InChIKey	FYZZDZVZFRCZJB-CQASNYJQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	39
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.86
logP	1.8468
PSA	308.74
MR	177.757
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-802.73968
PM7_Total_Energy_ev	-9738.29135
PM7_Electronic_Energy_ev	-113947.98561
PM7_Dipole_Debye	3.54195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.224
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	641.17
PM7_COSMO_Volue_cubic_ang	921.33
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	10.224
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	2.339551881413911
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{S},5~{R},10~{R},11~{R},12~{R})-13-amino-1-[(1~{S},2~{S})-1-[(3~{R})-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,11,12-tetrahydroxy-3-methyl-tridecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(CC(C(=O)O)CC(=O)OC(CC(C)CC(CCCCC(C(C(CN)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](CN)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)/f/h38,40,45,47H
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)/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:7,9,8,14,15,16,17,18,19,20,21,22,10,11,12,13,23,27,26,24,25,28,29,31,30,1,2,3,4,33,32,5,6,34,45,46,47,41,35,42,36,37,38,48,43,39,44,40,49,50/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;s44;s45;s46;s47;s48;/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;8.1913,-10.5801,0;7.7583,-11.3301,0;-.25,1.299,0;-9.116,-8.5933,0;.299,-3.4821,0;-8.1651,-4.6782,0;.9641,-5.4641,0;3.2942,-9.6962,0;5.7763,-11.1292,0;5.4103,-8.0311,0;
Duplicates	ChEBI189370_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189370_s0_p0.sdf