CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187498_s0 (101920)

Formula C₂₈H₃₆O₁₀

MW 532.59

InChIKey ZIKZPLSIAVHITA-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.21

logP 3.2103

PSA 152.87

MR 131.864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.30507

PM7_Total_Energy_ev -6876.73571

PM7_Electronic_Energy_ev -73973.44437

PM7_Dipole_Debye 6.04578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 439.6

PM7_COSMO_Volue_cubic_ang 626.93

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.799

PM7_Global_Hardness_ev 4.8995

PM7_Global_Softness_ev 0.20410245943463617

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.224875

PM7_Electrophilicity_ev 2.3694195581181754

OPENEYE_Name (3~{S})-3-acetoxy-3-[(1~{R},2~{R},5~{R},6~{S},7~{S},10~{R},11~{R},14~{S})-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoic acid

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C4(C)C(CC(=O)O)OC(=O)C)C(C)(C)O)C)C

Canonical_SMILES OC(=O)C[C@@H]([C@]1(C)[C@@H](CC(=O)[C@@]2([C@H]1CC[C@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C

InChI 1/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17-,19-,21+,22+,25+,26-,27-,28+/m0/s1

AuxInfo 1/1/N:20,24,25,22,23,21,10,1,11,2,9,26,3,7,4,14,15,5,27,8,12,13,6,28,17,19,16,18,31,29,32,36,30,37,33,38,34,35/E:(2,3)(31,32)/F:20,24,25,22,23,21,10,1,11,2,9,26,3,7,4,14,15,5,27,8,12,13,6,28,17,19,16,18,31,29,36,32,30,37,33,38,34,35/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;;s10;s4;s6;s10;s9;s5s14;s11s12;s13s16s17;s14s15;s7;s16;s17;s19;;;s8;s19s26;s15s24s25;d5;d6;d7;d8;s2s3;s6s12;s13s18;s8;s28;s7s27;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s36;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.5174,-3.8264,0;3.6939,-.9416,0;.6793,-7.0257,0;-.6036,-5.6509,0;4.7919,-4.788,0;1.8818,-4.0587,0;1.6074,-3.0971,0;2.0284,-1.417,0;3.9684,-1.9032,0;2.8518,-4.3018,0;4.0963,-5.5065,0;3.5474,-3.5833,0;2.3029,-2.3786,0;3.2729,-2.6217,0;3.1263,-5.2634,0;.7826,-8.0203,0;2.5774,-3.3402,0;2.9984,-1.6601,0;3.0021,-7.009,0;4.9858,-7.3152,0;6.3743,-7.047,0;.391,-5.5475,0;1.3857,-5.4442,0;5.546,-6.4868,0;5.2129,-3.1079,0;4.3895,-.2231,0;-.2338,-6.6178,0;-1.1904,-4.8411,0;.5008,1.5426,0;2.7239,-.6985,0;4.2429,-2.8648,0;-1.0114,-6.5639,0;6.1062,-5.6585,0;1.489,-6.4389,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.2415,-4.5693,0;5.0853,-5.1928,0;1.8464,-4.5574,0;1.3845,-4.1104,0;1.1577,-3.3158,0;1.314,-2.6923,0;1.5788,-1.6357,0;4.4492,-1.766,0;3.3368,-4.4233,0;3.8924,-5.963,0;.2853,-8.072,0;1.2799,-7.9687,0;.8343,-8.5176,0;2.4558,-3.8252,0;2.6989,-2.8552,0;2.0924,-3.2187,0;3.3577,-2.0079,0;3.3462,-1.3009,0;2.6392,-1.3123,0;3.5009,-7.0445,0;2.5034,-6.9735,0;2.9667,-7.5077,0;4.5716,-7.0351,0;5.4,-7.5953,0;4.7057,-7.7294,0;6.6544,-6.6328,0;6.0942,-7.4612,0;6.7885,-7.3271,0;.3394,-5.0502,0;.4427,-6.0449,0;1.334,-4.9469,0;-1.5088,-6.6156,0;6.6049,-5.6939,0;

Duplicates ChEBI187498_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187498_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187498_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187498_s0.sdf

Formula	C₂₈H₃₆O₁₀
MW	532.59
InChIKey	ZIKZPLSIAVHITA-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.21
logP	3.2103
PSA	152.87
MR	131.864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.30507
PM7_Total_Energy_ev	-6876.73571
PM7_Electronic_Energy_ev	-73973.44437
PM7_Dipole_Debye	6.04578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	439.6
PM7_COSMO_Volue_cubic_ang	626.93
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.799
PM7_Global_Hardness_ev	4.8995
PM7_Global_Softness_ev	0.20410245943463617
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.224875
PM7_Electrophilicity_ev	2.3694195581181754
OPENEYE_Name	(3~{S})-3-acetoxy-3-[(1~{R},2~{R},5~{R},6~{S},7~{S},10~{R},11~{R},14~{S})-11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoic acid
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C4(C)C(CC(=O)O)OC(=O)C)C(C)(C)O)C)C
Canonical_SMILES	OC(=O)C[C@@H]([C@]1(C)[C@@H](CC(=O)[C@@]2([C@H]1CC[C@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C
InChI	1/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17-,19-,21+,22+,25+,26-,27-,28+/m0/s1
AuxInfo	1/1/N:20,24,25,22,23,21,10,1,11,2,9,26,3,7,4,14,15,5,27,8,12,13,6,28,17,19,16,18,31,29,32,36,30,37,33,38,34,35/E:(2,3)(31,32)/F:20,24,25,22,23,21,10,1,11,2,9,26,3,7,4,14,15,5,27,8,12,13,6,28,17,19,16,18,31,29,36,32,30,37,33,38,34,35/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;;s10;s4;s6;s10;s9;s5s14;s11s12;s13s16s17;s14s15;s7;s16;s17;s19;;;s8;s19s26;s15s24s25;d5;d6;d7;d8;s2s3;s6s12;s13s18;s8;s28;s7s27;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s36;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.5174,-3.8264,0;3.6939,-.9416,0;.6793,-7.0257,0;-.6036,-5.6509,0;4.7919,-4.788,0;1.8818,-4.0587,0;1.6074,-3.0971,0;2.0284,-1.417,0;3.9684,-1.9032,0;2.8518,-4.3018,0;4.0963,-5.5065,0;3.5474,-3.5833,0;2.3029,-2.3786,0;3.2729,-2.6217,0;3.1263,-5.2634,0;.7826,-8.0203,0;2.5774,-3.3402,0;2.9984,-1.6601,0;3.0021,-7.009,0;4.9858,-7.3152,0;6.3743,-7.047,0;.391,-5.5475,0;1.3857,-5.4442,0;5.546,-6.4868,0;5.2129,-3.1079,0;4.3895,-.2231,0;-.2338,-6.6178,0;-1.1904,-4.8411,0;.5008,1.5426,0;2.7239,-.6985,0;4.2429,-2.8648,0;-1.0114,-6.5639,0;6.1062,-5.6585,0;1.489,-6.4389,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.2415,-4.5693,0;5.0853,-5.1928,0;1.8464,-4.5574,0;1.3845,-4.1104,0;1.1577,-3.3158,0;1.314,-2.6923,0;1.5788,-1.6357,0;4.4492,-1.766,0;3.3368,-4.4233,0;3.8924,-5.963,0;.2853,-8.072,0;1.2799,-7.9687,0;.8343,-8.5176,0;2.4558,-3.8252,0;2.6989,-2.8552,0;2.0924,-3.2187,0;3.3577,-2.0079,0;3.3462,-1.3009,0;2.6392,-1.3123,0;3.5009,-7.0445,0;2.5034,-6.9735,0;2.9667,-7.5077,0;4.5716,-7.0351,0;5.4,-7.5953,0;4.7057,-7.7294,0;6.6544,-6.6328,0;6.0942,-7.4612,0;6.7885,-7.3271,0;.3394,-5.0502,0;.4427,-6.0449,0;1.334,-4.9469,0;-1.5088,-6.6156,0;6.6049,-5.6939,0;
Duplicates	ChEBI187498_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187498_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187498_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187498_s0.sdf