CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182591_s0 (97637)

Formula C₃₇H₆₄O₁₆

MW 764.9

InChIKey YJXRPXBRYBCYRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 35

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 16

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 6.02

logP 2.414

PSA 238.72

MR 192.33

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -782.4465

PM7_Total_Energy_ev -10136.63039

PM7_Electronic_Energy_ev -119580.88192

PM7_Dipole_Debye 1.91709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.456

PM7_LUMO_Energy_ev 0.508

PM7_COSMO_Area_square_ang 757.37

PM7_COSMO_Volue_cubic_ang 992.94

PM7_Electron_Affinity_ev -0.508

PM7_Ionization_Energy_ev 10.456

PM7_Energy_Gap_ev 10.964

PM7_Global_Hardness_ev 5.482

PM7_Global_Softness_ev 0.18241517694272164

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.3705

PM7_Electrophilicity_ev 2.2565373951112733

OPENEYE_Name [(1~{S},2~{R})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentoxy]carbonyl-butoxy]carbonyl-butoxy]carbonyl-butoxy]carbonyl-butyl] (2~{S},3~{R})-2-acetoxy-3-methyl-pentanoate

SMILES C(=O)(C)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(C(C(CO)O)O)O)C(C)CC)C(C)CC)C(C)CC)C(C)CC)C(C)CC

Canonical_SMILES CC[C@H]([C@@H](C(=O)O[C@H](C(=O)OC[C@H]([C@H]([C@H](CO)O)O)O)[C@@H](CC)C)OC(=O)[C@H]([C@@H](CC)C)OC(=O)[C@H]([C@@H](CC)C)OC(=O)[C@H]([C@@H](CC)C)OC(=O)C)C

InChI 1/C37H64O16/c1-12-19(6)28(33(43)48-18-26(41)27(42)25(40)17-38)50-35(45)30(21(8)14-3)52-37(47)32(23(10)16-5)53-36(46)31(22(9)15-4)51-34(44)29(20(7)13-2)49-24(11)39/h19-23,25-32,38,40-42H,12-18H2,1-11H3

InChI_3D 1S/C37H64O16/c1-12-19(6)28(33(43)48-18-26(41)27(42)25(40)17-38)50-35(45)30(21(8)14-3)52-37(47)32(23(10)16-5)53-36(46)31(22(9)15-4)51-34(44)29(20(7)13-2)49-24(11)39/h19-23,25-32,38,40-42H,12-18H2,1-11H3/t19-,20-,21-,22-,23-,25+,26-,27+,28+,29+,30+,31+,32+/m1/s1

AuxInfo 1/0/N:8,10,9,12,11,13,15,14,17,16,7,18,20,19,22,21,23,24,30,32,31,34,33,1,35,36,37,25,27,26,29,28,2,4,3,6,5,44,38,45,46,47,39,41,40,43,42,48,49,50,52,51,53/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;;;;;;;;s8;s9;s10;s11;s12;;;s2;s3;s4;s5;s6;s13s18s25;s14s19s26;s15s20s27;s16s21s28;s17s22s29;s23;s24;s35s36;d1;d2;d3;d4;d5;d6;s23;s35;s36;s37;s2s24;s1s27;s3s25;s5s26;s4s29;s6s28;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s36;s37;s44;s45;s46;s47;/rC:;-.634,4.8301,0;0,3.4641,0;-.866,2.2321,0;-1.232,4.3301,0;-2.0981,3.0981,0;-.5,-.866,0;-4.0981,2.8301,0;2,6.9282,0;2.5981,.232,0;-4.6961,6.3301,0;-4.0981,-.366,0;-1.866,2.9641,0;1.866,4.6962,0;1.366,2.0981,0;-3.4641,4.4641,0;-2.2321,.866,0;-3.2321,3.3301,0;1.5,6.0622,0;1.7321,.7321,0;-3.8301,5.8301,0;-3.5981,.5,0;.5,9.7942,0;-1.5,6.3301,0;-1.5,4.3301,0;.5,4.3301,0;0,1.7321,0;-2.0981,4.8301,0;-2.5981,2.2321,0;-2.366,3.8301,0;1,5.1962,0;.866,1.2321,0;-2.9641,5.3301,0;-3.0981,1.366,0;0,8.9282,0;-1,7.1962,0;-.5,8.0622,0;1,0,0;.2321,4.3301,0;.5,2.5981,0;-.866,3.2321,0;-1.232,3.3301,0;-1.0981,3.0981,0;1,10.6603,0;.866,8.4282,0;-1.866,7.6962,0;.366,7.5622,0;-.634,5.8301,0;-.5,.866,0;-1,3.4641,0;-.366,4.8301,0;-1.7321,1.7321,0;-2.5981,3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.3481,3.2631,0;-4.5311,2.5801,0;-3.8481,2.3971,0;1.567,7.1782,0;2.433,6.6782,0;2.25,7.3612,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-4.4461,6.7631,0;-4.9461,5.8971,0;-5.1292,6.5801,0;-4.5311,-.116,0;-3.6651,-.616,0;-4.3481,-.799,0;-2.299,2.7141,0;-1.616,2.5311,0;-1.433,3.2141,0;1.616,4.2631,0;2.116,5.1292,0;2.299,4.4462,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;-3.0311,4.2141,0;-3.8971,4.7141,0;-3.7141,4.0311,0;-2.4821,.433,0;-1.9821,1.299,0;-1.799,.616,0;-3.482,3.7631,0;-2.9821,2.8971,0;1.933,5.8122,0;1.067,6.3122,0;1.9821,1.1651,0;1.4821,.299,0;-3.5801,6.2631,0;-4.0801,5.3971,0;-4.0311,.75,0;-3.1651,.25,0;.067,10.0442,0;.933,9.5442,0;-1.75,5.8971,0;-1.933,6.5801,0;-1.75,4.7631,0;.933,4.0801,0;.25,2.1651,0;-1.8481,5.2631,0;-3.0311,2.4821,0;-2.616,4.2631,0;.567,5.4462,0;.616,.799,0;-2.7141,5.7631,0;-3.5311,1.616,0;-.433,9.1782,0;-.567,6.9462,0;-.933,8.3122,0;.75,11.0933,0;1.299,8.6782,0;-2.299,7.4462,0;.366,7.0622,0;

Duplicates ChEBI182591_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182591_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182591_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182591_s0.sdf

Formula	C₃₇H₆₄O₁₆
MW	764.9
InChIKey	YJXRPXBRYBCYRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	35
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	16
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	6.02
logP	2.414
PSA	238.72
MR	192.33
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-782.4465
PM7_Total_Energy_ev	-10136.63039
PM7_Electronic_Energy_ev	-119580.88192
PM7_Dipole_Debye	1.91709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.456
PM7_LUMO_Energy_ev	0.508
PM7_COSMO_Area_square_ang	757.37
PM7_COSMO_Volue_cubic_ang	992.94
PM7_Electron_Affinity_ev	-0.508
PM7_Ionization_Energy_ev	10.456
PM7_Energy_Gap_ev	10.964
PM7_Global_Hardness_ev	5.482
PM7_Global_Softness_ev	0.18241517694272164
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.3705
PM7_Electrophilicity_ev	2.2565373951112733
OPENEYE_Name	[(1~{S},2~{R})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(1~{S},2~{R})-2-methyl-1-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentoxy]carbonyl-butoxy]carbonyl-butoxy]carbonyl-butoxy]carbonyl-butyl] (2~{S},3~{R})-2-acetoxy-3-methyl-pentanoate
SMILES	C(=O)(C)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(C(C(CO)O)O)O)C(C)CC)C(C)CC)C(C)CC)C(C)CC)C(C)CC
Canonical_SMILES	CC[C@H]([C@@H](C(=O)O[C@H](C(=O)OC[C@H]([C@H]([C@H](CO)O)O)O)[C@@H](CC)C)OC(=O)[C@H]([C@@H](CC)C)OC(=O)[C@H]([C@@H](CC)C)OC(=O)[C@H]([C@@H](CC)C)OC(=O)C)C
InChI	1/C37H64O16/c1-12-19(6)28(33(43)48-18-26(41)27(42)25(40)17-38)50-35(45)30(21(8)14-3)52-37(47)32(23(10)16-5)53-36(46)31(22(9)15-4)51-34(44)29(20(7)13-2)49-24(11)39/h19-23,25-32,38,40-42H,12-18H2,1-11H3
InChI_3D	1S/C37H64O16/c1-12-19(6)28(33(43)48-18-26(41)27(42)25(40)17-38)50-35(45)30(21(8)14-3)52-37(47)32(23(10)16-5)53-36(46)31(22(9)15-4)51-34(44)29(20(7)13-2)49-24(11)39/h19-23,25-32,38,40-42H,12-18H2,1-11H3/t19-,20-,21-,22-,23-,25+,26-,27+,28+,29+,30+,31+,32+/m1/s1
AuxInfo	1/0/N:8,10,9,12,11,13,15,14,17,16,7,18,20,19,22,21,23,24,30,32,31,34,33,1,35,36,37,25,27,26,29,28,2,4,3,6,5,44,38,45,46,47,39,41,40,43,42,48,49,50,52,51,53/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;;;;;;;;s8;s9;s10;s11;s12;;;s2;s3;s4;s5;s6;s13s18s25;s14s19s26;s15s20s27;s16s21s28;s17s22s29;s23;s24;s35s36;d1;d2;d3;d4;d5;d6;s23;s35;s36;s37;s2s24;s1s27;s3s25;s5s26;s4s29;s6s28;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s36;s37;s44;s45;s46;s47;/rC:;-.634,4.8301,0;0,3.4641,0;-.866,2.2321,0;-1.232,4.3301,0;-2.0981,3.0981,0;-.5,-.866,0;-4.0981,2.8301,0;2,6.9282,0;2.5981,.232,0;-4.6961,6.3301,0;-4.0981,-.366,0;-1.866,2.9641,0;1.866,4.6962,0;1.366,2.0981,0;-3.4641,4.4641,0;-2.2321,.866,0;-3.2321,3.3301,0;1.5,6.0622,0;1.7321,.7321,0;-3.8301,5.8301,0;-3.5981,.5,0;.5,9.7942,0;-1.5,6.3301,0;-1.5,4.3301,0;.5,4.3301,0;0,1.7321,0;-2.0981,4.8301,0;-2.5981,2.2321,0;-2.366,3.8301,0;1,5.1962,0;.866,1.2321,0;-2.9641,5.3301,0;-3.0981,1.366,0;0,8.9282,0;-1,7.1962,0;-.5,8.0622,0;1,0,0;.2321,4.3301,0;.5,2.5981,0;-.866,3.2321,0;-1.232,3.3301,0;-1.0981,3.0981,0;1,10.6603,0;.866,8.4282,0;-1.866,7.6962,0;.366,7.5622,0;-.634,5.8301,0;-.5,.866,0;-1,3.4641,0;-.366,4.8301,0;-1.7321,1.7321,0;-2.5981,3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.3481,3.2631,0;-4.5311,2.5801,0;-3.8481,2.3971,0;1.567,7.1782,0;2.433,6.6782,0;2.25,7.3612,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-4.4461,6.7631,0;-4.9461,5.8971,0;-5.1292,6.5801,0;-4.5311,-.116,0;-3.6651,-.616,0;-4.3481,-.799,0;-2.299,2.7141,0;-1.616,2.5311,0;-1.433,3.2141,0;1.616,4.2631,0;2.116,5.1292,0;2.299,4.4462,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;-3.0311,4.2141,0;-3.8971,4.7141,0;-3.7141,4.0311,0;-2.4821,.433,0;-1.9821,1.299,0;-1.799,.616,0;-3.482,3.7631,0;-2.9821,2.8971,0;1.933,5.8122,0;1.067,6.3122,0;1.9821,1.1651,0;1.4821,.299,0;-3.5801,6.2631,0;-4.0801,5.3971,0;-4.0311,.75,0;-3.1651,.25,0;.067,10.0442,0;.933,9.5442,0;-1.75,5.8971,0;-1.933,6.5801,0;-1.75,4.7631,0;.933,4.0801,0;.25,2.1651,0;-1.8481,5.2631,0;-3.0311,2.4821,0;-2.616,4.2631,0;.567,5.4462,0;.616,.799,0;-2.7141,5.7631,0;-3.5311,1.616,0;-.433,9.1782,0;-.567,6.9462,0;-.933,8.3122,0;.75,11.0933,0;1.299,8.6782,0;-2.299,7.4462,0;.366,7.0622,0;
Duplicates	ChEBI182591_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182591_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182591_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182591_s0.sdf