CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182815_s0 (97773)

Formula C₂₆H₄₂O₁₀

MW 514.61

InChIKey YKVWDRYOZQXKSV-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.69

logP 0.5529

PSA 169.44

MR 126.658

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.582

PM7_Total_Energy_ev -6713.8324

PM7_Electronic_Energy_ev -65918.20707

PM7_Dipole_Debye 0.4587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 480.84

PM7_COSMO_Volue_cubic_ang 612.04

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 10.93

PM7_Global_Hardness_ev 5.465

PM7_Global_Softness_ev 0.18298261665141813

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.36625

PM7_Electrophilicity_ev 1.904102836230558

OPENEYE_Name (1~{S},2~{S},6~{S},7~{S},9~{S},10~{R},12~{S})-9-hydroxy-2,6,12-trimethyl-12-[2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.0^{1,10}.0^{2,7}]pentadecane-6-carboxylic acid

SMILES C(=O)(C1(CCCC2(C1CC(C34C2(O3)CCC(C4)(C)CCOC5C(C(C(C(O5)CO)O)O)O)O)C)C)O

Canonical_SMILES OC[C@@H]1O[C@H](OCC[C@]2(C)CC[C@]34[C@](C2)(O3)[C@@H](O)C[C@H]2[C@]4(C)CCC[C@]2(C)C(=O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/t14-,15+,16-,17-,18-,19-,20-,22-,23-,24-,25+,26-/m0/s1

AuxInfo 1/1/N:23,21,22,2,3,4,6,5,25,26,7,24,8,14,9,10,12,11,13,15,1,20,16,17,19,18,35,31,33,32,34,27,30,36,28,29/E:(32,33)/F:23,21,22,2,3,4,6,5,25,26,7,24,8,14,9,10,12,11,13,15,1,20,16,17,19,18,35,31,33,32,34,30,27,36,28,29/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;;s7;s7;;s11;s11;s12;s13;s1s3s9;s4s9;s5s17;s8s10s18;s6s8;s16;s17;s20;s14;s20;s25;d1;s14s15;s18s19;s1;s10;s11;s12;s13;s24;s15s26;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;/rC:8.8295,8.4436,0;6.2448,9.6499,0;7.1089,9.1465,0;5.3768,9.1533,0;3.6408,8.1602,0;2.7729,7.6636,0;6.233,6.6499,0;3.633,6.1602,0;6.2369,7.6499,0;5.365,6.1534,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.1049,8.1465,0;5.3729,8.1533,0;4.5049,7.6567,0;4.501,6.6568,0;2.7689,6.6636,0;7.4432,7.2055,0;5.3689,7.1533,0;1.0467,6.9742,0;-1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;9.4693,7.6751,0;0,2.0104,0;3.6369,7.1602,0;9.1752,9.382,0;6.4846,4.8084,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;6.5677,10.0317,0;5.9249,10.0342,0;7.6009,9.0578,0;7.2817,9.6157,0;5.2077,9.6238,0;4.8841,9.0684,0;3.9637,8.5419,0;3.321,8.5444,0;2.6037,8.1341,0;2.2801,7.5787,0;6.4022,6.1794,0;6.7257,6.7348,0;3.3101,5.7784,0;3.9529,5.7759,0;6.2389,8.1499,0;5.0421,5.7716,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9727,7.0363,0;7.9138,7.3747,0;7.6124,6.735,0;4.869,7.1553,0;5.8689,7.1514,0;5.367,6.6533,0;1.1355,7.4663,0;.958,6.4822,0;.5547,7.063,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6331,4.8486,0;1.6948,5.1943,0;1.349,4.256,0;2.2874,3.9103,0;9.668,9.4669,0;6.3118,4.3392,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182815_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182815_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182815_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182815_s0.sdf

Formula	C₂₆H₄₂O₁₀
MW	514.61
InChIKey	YKVWDRYOZQXKSV-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.69
logP	0.5529
PSA	169.44
MR	126.658
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.582
PM7_Total_Energy_ev	-6713.8324
PM7_Electronic_Energy_ev	-65918.20707
PM7_Dipole_Debye	0.4587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	480.84
PM7_COSMO_Volue_cubic_ang	612.04
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	10.93
PM7_Global_Hardness_ev	5.465
PM7_Global_Softness_ev	0.18298261665141813
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.36625
PM7_Electrophilicity_ev	1.904102836230558
OPENEYE_Name	(1~{S},2~{S},6~{S},7~{S},9~{S},10~{R},12~{S})-9-hydroxy-2,6,12-trimethyl-12-[2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.0^{1,10}.0^{2,7}]pentadecane-6-carboxylic acid
SMILES	C(=O)(C1(CCCC2(C1CC(C34C2(O3)CCC(C4)(C)CCOC5C(C(C(C(O5)CO)O)O)O)O)C)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](OCC[C@]2(C)CC[C@]34[C@](C2)(O3)[C@@H](O)C[C@H]2[C@]4(C)CCC[C@]2(C)C(=O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/t14-,15+,16-,17-,18-,19-,20-,22-,23-,24-,25+,26-/m0/s1
AuxInfo	1/1/N:23,21,22,2,3,4,6,5,25,26,7,24,8,14,9,10,12,11,13,15,1,20,16,17,19,18,35,31,33,32,34,27,30,36,28,29/E:(32,33)/F:23,21,22,2,3,4,6,5,25,26,7,24,8,14,9,10,12,11,13,15,1,20,16,17,19,18,35,31,33,32,34,30,27,36,28,29/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;;s7;s7;;s11;s11;s12;s13;s1s3s9;s4s9;s5s17;s8s10s18;s6s8;s16;s17;s20;s14;s20;s25;d1;s14s15;s18s19;s1;s10;s11;s12;s13;s24;s15s26;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;/rC:8.8295,8.4436,0;6.2448,9.6499,0;7.1089,9.1465,0;5.3768,9.1533,0;3.6408,8.1602,0;2.7729,7.6636,0;6.233,6.6499,0;3.633,6.1602,0;6.2369,7.6499,0;5.365,6.1534,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.1049,8.1465,0;5.3729,8.1533,0;4.5049,7.6567,0;4.501,6.6568,0;2.7689,6.6636,0;7.4432,7.2055,0;5.3689,7.1533,0;1.0467,6.9742,0;-1.4725,3.1448,0;2.1639,5.0215,0;1.8182,4.0831,0;9.4693,7.6751,0;0,2.0104,0;3.6369,7.1602,0;9.1752,9.382,0;6.4846,4.8084,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;6.5677,10.0317,0;5.9249,10.0342,0;7.6009,9.0578,0;7.2817,9.6157,0;5.2077,9.6238,0;4.8841,9.0684,0;3.9637,8.5419,0;3.321,8.5444,0;2.6037,8.1341,0;2.2801,7.5787,0;6.4022,6.1794,0;6.7257,6.7348,0;3.3101,5.7784,0;3.9529,5.7759,0;6.2389,8.1499,0;5.0421,5.7716,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9727,7.0363,0;7.9138,7.3747,0;7.6124,6.735,0;4.869,7.1553,0;5.8689,7.1514,0;5.367,6.6533,0;1.1355,7.4663,0;.958,6.4822,0;.5547,7.063,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6331,4.8486,0;1.6948,5.1943,0;1.349,4.256,0;2.2874,3.9103,0;9.668,9.4669,0;6.3118,4.3392,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182815_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182815_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182815_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182815_s0.sdf