CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5461 (2314)

Formula C₂₅H₃₆O₆

MW 432.56

InChIKey JVZMODMXLQSGPI-CATZCVBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.3235

PSA 104.06

MR 117.933

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.0398

PM7_Total_Energy_ev -5329.43319

PM7_Electronic_Energy_ev -51473.97225

PM7_Dipole_Debye 3.49759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 410.56

PM7_COSMO_Volue_cubic_ang 538.46

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.419764412669477

OPENEYE_Name (1~{S},7~{R},7~{a}~{S})-1-[(1~{R})-2-carboxy-1-methyl-ethyl]-5-[[(1~{S},4~{S})-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7~{a}-dimethyl-6,7-dihydro-2~{H}-indene-4-carboxylic acid

SMILES C1=C2C(=C(CC(C2(C(C1)(C)C(C)CC(=O)O)C)O)CC34CCC(O3)C(C4)(C)C)C(=O)O

Canonical_SMILES OC(=O)C[C@H]([C@]1(C)CC=C2[C@@]1(C)[C@H](O)CC(=C2C(=O)O)C[C@]12CC[C@H](O1)C(C2)(C)C)C

InChI 1/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/t14-,17-,18+,23+,24+,25+/m1/s1

AuxInfo 1/1/N:22,20,21,19,18,1,9,7,10,24,8,23,11,25,4,3,13,12,6,2,5,16,15,14,17,31,27,30,26,29,28/E:(2,3)(27,28)(29,30)/F:22,20,21,19,18,1,9,7,10,24,8,23,11,25,4,3,13,12,6,2,5,16,15,14,17,31,30,27,29,26,28/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;s1;s4;;s9;;s9;s8;s3s13;s7s14;s11s12;s10s11;s14;s15;s16;s16;;s4s17;s6;s15s22s24;d5;d6;s12s17;s5;s6;s13;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;/rC:-2.4541,-4.6898,0;-1.7115,-3.0116,0;-1.7096,-4.0116,0;-.8493,-2.5037,0;-2.5802,-2.5162,0;-1.0161,-9.2461,0;-2.039,-5.6075,0;.0247,-3.0015,0;0,1.018,0;;-1.7572,0,0;-.8786,1.5322,0;.0365,-4.0071,0;-.8344,-4.51,0;-1.0382,-5.4962,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8374,-3.51,0;.7032,-5.6691,0;-3.48,.7107,0;-2.3622,2.6601,0;-2.0279,-7.2521,0;-.8565,-1.5038,0;-1.022,-8.2462,0;-1.0279,-7.2462,0;-2.5855,-1.5162,0;-.1472,-9.741,0;-.4473,.4988,0;-3.4435,-3.0208,0;-1.8792,-9.7512,0;1.7575,-3.6898,0;-2.9437,-4.5887,0;-1.9322,-6.0959,0;-2.5137,-5.7648,0;.1921,-2.5304,0;.518,-3.0835,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;.2093,-4.4763,0;-1.3374,-3.5115,0;-.3374,-3.5085,0;-.8389,-3.01,0;.7526,-5.1715,0;.6538,-6.1666,0;1.2008,-5.7185,0;-3.5678,1.203,0;-3.3922,.2185,0;-3.9722,.6229,0;-2.8314,2.4872,0;-1.893,2.833,0;-2.5351,3.1293,0;-2.0308,-6.7521,0;-2.025,-7.7521,0;-2.5279,-7.255,0;-1.3565,-1.5074,0;-.3565,-1.5001,0;-.522,-8.2432,0;-1.522,-8.2491,0;-.5279,-7.2432,0;-3.8778,-2.7731,0;-1.8763,-10.2512,0;2.0818,-4.0703,0;

Duplicates ChEBI5461

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5461.sdf

Formula	C₂₅H₃₆O₆
MW	432.56
InChIKey	JVZMODMXLQSGPI-CATZCVBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.3235
PSA	104.06
MR	117.933
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.0398
PM7_Total_Energy_ev	-5329.43319
PM7_Electronic_Energy_ev	-51473.97225
PM7_Dipole_Debye	3.49759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	410.56
PM7_COSMO_Volue_cubic_ang	538.46
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.419764412669477
OPENEYE_Name	(1~{S},7~{R},7~{a}~{S})-1-[(1~{R})-2-carboxy-1-methyl-ethyl]-5-[[(1~{S},4~{S})-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7~{a}-dimethyl-6,7-dihydro-2~{H}-indene-4-carboxylic acid
SMILES	C1=C2C(=C(CC(C2(C(C1)(C)C(C)CC(=O)O)C)O)CC34CCC(O3)C(C4)(C)C)C(=O)O
Canonical_SMILES	OC(=O)C[C@H]([C@]1(C)CC=C2[C@@]1(C)[C@H](O)CC(=C2C(=O)O)C[C@]12CC[C@H](O1)C(C2)(C)C)C
InChI	1/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/t14-,17-,18+,23+,24+,25+/m1/s1
AuxInfo	1/1/N:22,20,21,19,18,1,9,7,10,24,8,23,11,25,4,3,13,12,6,2,5,16,15,14,17,31,27,30,26,29,28/E:(2,3)(27,28)(29,30)/F:22,20,21,19,18,1,9,7,10,24,8,23,11,25,4,3,13,12,6,2,5,16,15,14,17,31,30,27,29,26,28/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;s1;s4;;s9;;s9;s8;s3s13;s7s14;s11s12;s10s11;s14;s15;s16;s16;;s4s17;s6;s15s22s24;d5;d6;s12s17;s5;s6;s13;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;/rC:-2.4541,-4.6898,0;-1.7115,-3.0116,0;-1.7096,-4.0116,0;-.8493,-2.5037,0;-2.5802,-2.5162,0;-1.0161,-9.2461,0;-2.039,-5.6075,0;.0247,-3.0015,0;0,1.018,0;;-1.7572,0,0;-.8786,1.5322,0;.0365,-4.0071,0;-.8344,-4.51,0;-1.0382,-5.4962,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8374,-3.51,0;.7032,-5.6691,0;-3.48,.7107,0;-2.3622,2.6601,0;-2.0279,-7.2521,0;-.8565,-1.5038,0;-1.022,-8.2462,0;-1.0279,-7.2462,0;-2.5855,-1.5162,0;-.1472,-9.741,0;-.4473,.4988,0;-3.4435,-3.0208,0;-1.8792,-9.7512,0;1.7575,-3.6898,0;-2.9437,-4.5887,0;-1.9322,-6.0959,0;-2.5137,-5.7648,0;.1921,-2.5304,0;.518,-3.0835,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;.2093,-4.4763,0;-1.3374,-3.5115,0;-.3374,-3.5085,0;-.8389,-3.01,0;.7526,-5.1715,0;.6538,-6.1666,0;1.2008,-5.7185,0;-3.5678,1.203,0;-3.3922,.2185,0;-3.9722,.6229,0;-2.8314,2.4872,0;-1.893,2.833,0;-2.5351,3.1293,0;-2.0308,-6.7521,0;-2.025,-7.7521,0;-2.5279,-7.255,0;-1.3565,-1.5074,0;-.3565,-1.5001,0;-.522,-8.2432,0;-1.522,-8.2491,0;-.5279,-7.2432,0;-3.8778,-2.7731,0;-1.8763,-10.2512,0;2.0818,-4.0703,0;
Duplicates	ChEBI5461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5461.sdf