CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31850 (9836)

Formula C₂₆H₃₇NO₆

MW 459.58

InChIKey TURMFSNDIZERMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.2274

PSA 119.99

MR 130.625

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.40287

PM7_Total_Energy_ev -5649.87438

PM7_Electronic_Energy_ev -50055.99209

PM7_Dipole_Debye 6.70047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 502.46

PM7_COSMO_Volue_cubic_ang 586.5

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.899704887682054

OPENEYE_Name 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2~{E},4~{E},6~{E},8~{R},10~{R})-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one

SMILES c1c(c(c(c(=O)n1O)C(=O)C=CC=CC(=CC(C)CC(C)CC)C)O)C2(CCC(CC2)O)O

Canonical_SMILES CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(O)c(cn(c1=O)O)[C@]1(O)CC[C@H](CC1)O)C)C)C

InChI 1/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3

InChI_3D 1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1

AuxInfo 1/0/N:20,22,19,21,23,7,6,9,8,13,14,15,16,24,10,1,26,12,25,17,3,11,2,4,5,18,27,31,29,30,28,32,33/E:(10,11)(12,13)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;;s6;w6;w7;;s2s8;s9w10;;;s13;s14;s13s14;s3s15s16;s12;;;;s20;;s10s21s24;s22s23s24;s1s5;d5;d11;s4;s17;s18;s27;s1;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s30;s31;s32;s33;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;-2.5966,-1.505,0;-2.5952,-2.505,0;-1.7313,-1.0038,0;-3.4605,-3.0063,0;-2.5923,-4.505,0;-1.7328,-.0038,0;-3.459,-4.0063,0;3.7205,.738,0;4.0226,-.9705,0;2.7306,.563,0;3.0328,-1.1455,0;4.3615,-.0296,0;2.3818,-.3797,0;-4.3243,-4.5075,0;1.4092,-5.4992,0;-3.5908,-5.5065,0;-.5894,-6.5021,0;.4092,-5.5007,0;-1.5908,-5.5036,0;-2.5908,-5.505,0;-.5908,-5.5021,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,.495,0;0,-1.75,0;5.8783,-.9023,0;1.2602,-1.7231,0;0,3.0104,0;1.3012,1.7514,0;-3.03,-1.2556,0;-2.1618,-2.7544,0;-1.298,-1.2531,0;-3.8939,-2.7569,0;-2.1596,-4.2544,0;4.1538,.9874,0;3.5497,1.2079,0;4.0234,-1.4705,0;4.5152,-1.0561,0;2.7314,1.063,0;2.2385,.6515,0;2.6009,-1.3974,0;3.205,-1.6149,0;4.683,.3533,0;-4.575,-4.0749,0;-4.0737,-4.9402,0;-4.757,-4.7581,0;1.4099,-5.9992,0;1.4084,-4.9992,0;1.9092,-5.4985,0;-3.5916,-5.0065,0;-3.5901,-6.0065,0;-4.0908,-5.5072,0;-1.0894,-6.5028,0;-.0894,-6.5014,0;-.5887,-7.0021,0;.4084,-5.0007,0;.4099,-6.0007,0;-1.5916,-5.0036,0;-1.5901,-6.0036,0;-2.5901,-6.005,0;-.5916,-5.0021,0;-.433,-2,0;6.3109,-.6517,0;1.4324,-2.1925,0;-.433,3.2604,0;

Duplicates ChEBI31850

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31850.sdf

Formula	C₂₆H₃₇NO₆
MW	459.58
InChIKey	TURMFSNDIZERMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.2274
PSA	119.99
MR	130.625
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.40287
PM7_Total_Energy_ev	-5649.87438
PM7_Electronic_Energy_ev	-50055.99209
PM7_Dipole_Debye	6.70047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	502.46
PM7_COSMO_Volue_cubic_ang	586.5
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.899704887682054
OPENEYE_Name	5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2~{E},4~{E},6~{E},8~{R},10~{R})-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
SMILES	c1c(c(c(c(=O)n1O)C(=O)C=CC=CC(=CC(C)CC(C)CC)C)O)C2(CCC(CC2)O)O
Canonical_SMILES	CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(O)c(cn(c1=O)O)[C@]1(O)CC[C@H](CC1)O)C)C)C
InChI	1/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3
InChI_3D	1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1
AuxInfo	1/0/N:20,22,19,21,23,7,6,9,8,13,14,15,16,24,10,1,26,12,25,17,3,11,2,4,5,18,27,31,29,30,28,32,33/E:(10,11)(12,13)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;;s6;w6;w7;;s2s8;s9w10;;;s13;s14;s13s14;s3s15s16;s12;;;;s20;;s10s21s24;s22s23s24;s1s5;d5;d11;s4;s17;s18;s27;s1;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s30;s31;s32;s33;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;-2.5966,-1.505,0;-2.5952,-2.505,0;-1.7313,-1.0038,0;-3.4605,-3.0063,0;-2.5923,-4.505,0;-1.7328,-.0038,0;-3.459,-4.0063,0;3.7205,.738,0;4.0226,-.9705,0;2.7306,.563,0;3.0328,-1.1455,0;4.3615,-.0296,0;2.3818,-.3797,0;-4.3243,-4.5075,0;1.4092,-5.4992,0;-3.5908,-5.5065,0;-.5894,-6.5021,0;.4092,-5.5007,0;-1.5908,-5.5036,0;-2.5908,-5.505,0;-.5908,-5.5021,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,.495,0;0,-1.75,0;5.8783,-.9023,0;1.2602,-1.7231,0;0,3.0104,0;1.3012,1.7514,0;-3.03,-1.2556,0;-2.1618,-2.7544,0;-1.298,-1.2531,0;-3.8939,-2.7569,0;-2.1596,-4.2544,0;4.1538,.9874,0;3.5497,1.2079,0;4.0234,-1.4705,0;4.5152,-1.0561,0;2.7314,1.063,0;2.2385,.6515,0;2.6009,-1.3974,0;3.205,-1.6149,0;4.683,.3533,0;-4.575,-4.0749,0;-4.0737,-4.9402,0;-4.757,-4.7581,0;1.4099,-5.9992,0;1.4084,-4.9992,0;1.9092,-5.4985,0;-3.5916,-5.0065,0;-3.5901,-6.0065,0;-4.0908,-5.5072,0;-1.0894,-6.5028,0;-.0894,-6.5014,0;-.5887,-7.0021,0;.4084,-5.0007,0;.4099,-6.0007,0;-1.5916,-5.0036,0;-1.5901,-6.0036,0;-2.5901,-6.005,0;-.5916,-5.0021,0;-.433,-2,0;6.3109,-.6517,0;1.4324,-2.1925,0;-.433,3.2604,0;
Duplicates	ChEBI31850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31850.sdf