CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16419 (5628)

Formula C₂₆H₃₄O₁₀

MW 506.55

InChIKey WOJQWDNWUNSRTA-TVBGBDJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.55

logP 2.1776

PSA 167.03

MR 123.698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.11009

PM7_Total_Energy_ev -6603.54662

PM7_Electronic_Energy_ev -67460.1987

PM7_Dipole_Debye 6.26647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 434.8

PM7_COSMO_Volue_cubic_ang 586.35

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 2.2599393203883493

OPENEYE_Name (1~{S},2'~{S},3~{a}~{R},5~{a}~{R},6~{R},7~{S},9~{a}~{R},9~{b}~{R})-1-(carboxymethyl)-7-[(~{S})-3-furyl(hydroxy)methyl]-9~{b}-(hydroxymethyl)-3,3,5~{a},7-tetramethyl-5-oxo-spiro[1,3~{a},4,8,9,9~{a}-hexahydrobenzo[e]isobenzofuran-6,3'-oxirane]-2'-carboxylic acid

SMILES c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC5C3(C(OC5(C)C)CC(=O)O)CO)C)C)O

Canonical_SMILES OC[C@]12[C@H](CC(=O)O)OC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]([C@]21O[C@@H]2C(=O)O)(C)[C@H](c1cocc1)O)C)(C)C

InChI 1/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/f/h29,32H

InChI_3D 1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

AuxInfo 1/1/N:22,23,21,20,9,1,10,2,8,24,3,25,4,13,12,5,14,7,26,11,6,19,18,15,16,17,35,27,29,34,36,28,33,30,32,31/E:(1,2)(29,30)(32,33)/F:22,23,21,20,9,1,10,2,8,24,3,25,4,13,12,5,14,7,26,11,6,19,18,15,16,17,35,27,34,29,36,33,28,30,32,31/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s6;s8;s9;;s5s13;s12s13s14;s11s15;s10s17;s12;s15;s18;s19;s19;s7s14;s16;s4s18;d5;d6;d7;s2s3;s11s17;s14s19;s6;s7;s25;s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s33;s34;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.7609,-3.7373,0;4.9626,-1.9761,0;-.2041,-4.9068,0;3.6899,-4.7348,0;1.2048,-3.0542,0;1.2758,-2.0567,0;4.001,-2.2506,0;2.7906,-5.1721,0;2.0332,-3.6144,0;1.1735,-5.2266,0;2.9325,-3.1771,0;1.9622,-4.6119,0;3.0035,-2.1796,0;2.1751,-1.6195,0;2.5138,-6.133,0;2.1042,-2.6169,0;2.8706,-.901,0;2.3896,-7.8786,0;4.2368,-6.439,0;.6446,-4.3779,0;2.0212,-6.3609,0;1.5883,-.8097,0;4.6602,-3.3,0;5.6811,-2.6717,0;-1.0865,-4.4363,0;.5008,1.5426,0;3.5637,-1.3513,0;1.5144,-6.1667,0;5.2056,-1.0061,0;-.1704,-5.9062,0;1.0218,-6.3946,0;2.398,-.2229,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.8272,-5.2156,0;4.1872,-4.6831,0;.7198,-2.9327,0;1.0009,-3.5107,0;1.1386,-1.5759,0;.7785,-2.1084,0;4.0526,-2.7479,0;2.8261,-4.6733,0;2.4474,-3.8945,0;.7238,-5.4452,0;2.3843,-2.2027,0;1.8241,-3.0311,0;1.69,-2.3368,0;3.2299,-1.2487,0;2.5114,-.5532,0;3.2184,-.5417,0;1.8909,-7.8431,0;2.8884,-7.9141,0;2.3541,-8.3773,0;4.3243,-5.9467,0;4.1494,-6.9313,0;4.7291,-6.5264,0;1.0689,-4.1135,0;.3801,-3.9536,0;2.038,-6.8606,0;2.5209,-6.344,0;1.1834,-1.1031,0;5.6864,-.8689,0;-.5948,-6.1707,0;.7865,-6.8358,0;2.3464,.2744,0;

Duplicates ChEBI16419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16419.sdf

Formula	C₂₆H₃₄O₁₀
MW	506.55
InChIKey	WOJQWDNWUNSRTA-TVBGBDJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.55
logP	2.1776
PSA	167.03
MR	123.698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.11009
PM7_Total_Energy_ev	-6603.54662
PM7_Electronic_Energy_ev	-67460.1987
PM7_Dipole_Debye	6.26647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	434.8
PM7_COSMO_Volue_cubic_ang	586.35
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	2.2599393203883493
OPENEYE_Name	(1~{S},2'~{S},3~{a}~{R},5~{a}~{R},6~{R},7~{S},9~{a}~{R},9~{b}~{R})-1-(carboxymethyl)-7-[(~{S})-3-furyl(hydroxy)methyl]-9~{b}-(hydroxymethyl)-3,3,5~{a},7-tetramethyl-5-oxo-spiro[1,3~{a},4,8,9,9~{a}-hexahydrobenzo[e]isobenzofuran-6,3'-oxirane]-2'-carboxylic acid
SMILES	c1cocc1C(C2(CCC3C(C24C(O4)C(=O)O)(C(=O)CC5C3(C(OC5(C)C)CC(=O)O)CO)C)C)O
Canonical_SMILES	OC[C@]12[C@H](CC(=O)O)OC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]([C@]21O[C@@H]2C(=O)O)(C)[C@H](c1cocc1)O)C)(C)C
InChI	1/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/f/h29,32H
InChI_3D	1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
AuxInfo	1/1/N:22,23,21,20,9,1,10,2,8,24,3,25,4,13,12,5,14,7,26,11,6,19,18,15,16,17,35,27,29,34,36,28,33,30,32,31/E:(1,2)(29,30)(32,33)/F:22,23,21,20,9,1,10,2,8,24,3,25,4,13,12,5,14,7,26,11,6,19,18,15,16,17,35,27,34,29,36,33,28,30,32,31/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;;s9;s6;s8;s9;;s5s13;s12s13s14;s11s15;s10s17;s12;s15;s18;s19;s19;s7s14;s16;s4s18;d5;d6;d7;s2s3;s11s17;s14s19;s6;s7;s25;s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s33;s34;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.7609,-3.7373,0;4.9626,-1.9761,0;-.2041,-4.9068,0;3.6899,-4.7348,0;1.2048,-3.0542,0;1.2758,-2.0567,0;4.001,-2.2506,0;2.7906,-5.1721,0;2.0332,-3.6144,0;1.1735,-5.2266,0;2.9325,-3.1771,0;1.9622,-4.6119,0;3.0035,-2.1796,0;2.1751,-1.6195,0;2.5138,-6.133,0;2.1042,-2.6169,0;2.8706,-.901,0;2.3896,-7.8786,0;4.2368,-6.439,0;.6446,-4.3779,0;2.0212,-6.3609,0;1.5883,-.8097,0;4.6602,-3.3,0;5.6811,-2.6717,0;-1.0865,-4.4363,0;.5008,1.5426,0;3.5637,-1.3513,0;1.5144,-6.1667,0;5.2056,-1.0061,0;-.1704,-5.9062,0;1.0218,-6.3946,0;2.398,-.2229,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.8272,-5.2156,0;4.1872,-4.6831,0;.7198,-2.9327,0;1.0009,-3.5107,0;1.1386,-1.5759,0;.7785,-2.1084,0;4.0526,-2.7479,0;2.8261,-4.6733,0;2.4474,-3.8945,0;.7238,-5.4452,0;2.3843,-2.2027,0;1.8241,-3.0311,0;1.69,-2.3368,0;3.2299,-1.2487,0;2.5114,-.5532,0;3.2184,-.5417,0;1.8909,-7.8431,0;2.8884,-7.9141,0;2.3541,-8.3773,0;4.3243,-5.9467,0;4.1494,-6.9313,0;4.7291,-6.5264,0;1.0689,-4.1135,0;.3801,-3.9536,0;2.038,-6.8606,0;2.5209,-6.344,0;1.1834,-1.1031,0;5.6864,-.8689,0;-.5948,-6.1707,0;.7865,-6.8358,0;2.3464,.2744,0;
Duplicates	ChEBI16419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16419.sdf