CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8361_m1 (3751)

Formula C₂₃H₃₅O₇

MW 423.53

InChIKey TUZYXOIXSAXUGO-KTMFUYLWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.4404

PSA 124.29

MR 114.041

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.55109

PM7_Total_Energy_ev -5368.27438

PM7_Electronic_Energy_ev -48998.21267

PM7_Dipole_Debye 23.90632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.12

PM7_LUMO_Energy_ev 1.724

PM7_COSMO_Area_square_ang 429.96

PM7_COSMO_Volue_cubic_ang 540.3

PM7_Electron_Affinity_ev -1.724

PM7_Ionization_Energy_ev 5.12

PM7_Energy_Gap_ev 6.844

PM7_Global_Hardness_ev 3.422

PM7_Global_Softness_ev 0.29222676797194624

PM7_Chemical_Potential_ev -1.698

PM7_Electronigativity_ev 1.698

PM7_Back_Donation_Energy_ev -0.8555

PM7_Electrophilicity_ev 0.42127469316189364

OPENEYE_Name (3~{R},5~{R})-7-[(1~{S},2~{S},6~{S},8~{S},8~{a}~{R})-6-hydroxy-2-methyl-8-[(2~{S})-2-methylbutanoyl]oxy-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate

SMILES C1=CC(C(C2C1=CC(CC2OC(=O)C(C)CC)O)CCC(CC(CC(=O)[O-])O)O)C

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C

InChI 1/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/fC23H35O7/q-1

InChI_3D 1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1

AuxInfo 1/1/N:14,15,13,18,2,1,19,17,3,20,7,16,21,8,4,23,9,22,11,12,5,10,6,29,27,28,24,25,26,30/E:(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s2;s3s7;s4;s8s10;s7s10;s8;;;s5;s11;s14;s17;;s6s15s18;s16s20;s19s20;s5;d5;d6;s9;s22;s23;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s28;s29;/rC:.8679,-1.5035,0;0,-1.0057,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-4.1251,6.435,0;1.8097,2.784,0;3.4735,.0022,0;;3.4748,-1.0035,0;1.7358,0,0;.8679,.5078,0;2.6012,.5067,0;-.9845,-.1755,0;4.7621,3.3162,0;2.6164,3.9455,0;-3.4809,5.6702,0;-.2596,1.8462,0;3.7779,3.1388,0;-.9038,2.611,0;-2.1924,4.1406,0;2.7938,2.9614,0;-2.8366,4.9054,0;-1.5481,3.3758,0;-5.1096,6.2595,0;-3.7849,7.3754,0;1.1639,3.5476,0;5.1981,-.699,0;-2.0718,5.5497,0;-2.3129,2.7316,0;1.4712,1.843,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.6037,-2.0046,0;3.6445,.472,0;3.966,-.0843,0;-.1728,.4692,0;3.6455,-1.4734,0;1.3022,-.249,0;1.19,.8902,0;2.922,.8902,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;4.6734,3.8082,0;4.8508,2.8241,0;5.2541,3.4049,0;3.1085,4.0342,0;2.1243,3.8568,0;2.5277,4.4376,0;-3.0985,5.9924,0;-3.8633,5.3481,0;-.642,1.5241,0;.1228,2.1683,0;3.8666,2.6467,0;3.6892,3.6308,0;-1.2862,2.2889,0;-.5214,2.9331,0;-1.8099,4.4627,0;-2.5748,3.8185,0;2.8825,2.4693,0;-3.219,4.5833,0;-1.1657,3.6979,0;5.5196,-1.0819,0;-2.1596,6.0419,0;-2.2251,2.2393,0;

Duplicates ChEBI8361_m1;ChEBI63660

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8361_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8361_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8361_m1.sdf

Formula	C₂₃H₃₅O₇
MW	423.53
InChIKey	TUZYXOIXSAXUGO-KTMFUYLWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.4404
PSA	124.29
MR	114.041
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.55109
PM7_Total_Energy_ev	-5368.27438
PM7_Electronic_Energy_ev	-48998.21267
PM7_Dipole_Debye	23.90632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.12
PM7_LUMO_Energy_ev	1.724
PM7_COSMO_Area_square_ang	429.96
PM7_COSMO_Volue_cubic_ang	540.3
PM7_Electron_Affinity_ev	-1.724
PM7_Ionization_Energy_ev	5.12
PM7_Energy_Gap_ev	6.844
PM7_Global_Hardness_ev	3.422
PM7_Global_Softness_ev	0.29222676797194624
PM7_Chemical_Potential_ev	-1.698
PM7_Electronigativity_ev	1.698
PM7_Back_Donation_Energy_ev	-0.8555
PM7_Electrophilicity_ev	0.42127469316189364
OPENEYE_Name	(3~{R},5~{R})-7-[(1~{S},2~{S},6~{S},8~{S},8~{a}~{R})-6-hydroxy-2-methyl-8-[(2~{S})-2-methylbutanoyl]oxy-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate
SMILES	C1=CC(C(C2C1=CC(CC2OC(=O)C(C)CC)O)CCC(CC(CC(=O)[O-])O)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C
InChI	1/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/fC23H35O7/q-1
InChI_3D	1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
AuxInfo	1/1/N:14,15,13,18,2,1,19,17,3,20,7,16,21,8,4,23,9,22,11,12,5,10,6,29,27,28,24,25,26,30/E:(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s2;s3s7;s4;s8s10;s7s10;s8;;;s5;s11;s14;s17;;s6s15s18;s16s20;s19s20;s5;d5;d6;s9;s22;s23;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s28;s29;/rC:.8679,-1.5035,0;0,-1.0057,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-4.1251,6.435,0;1.8097,2.784,0;3.4735,.0022,0;;3.4748,-1.0035,0;1.7358,0,0;.8679,.5078,0;2.6012,.5067,0;-.9845,-.1755,0;4.7621,3.3162,0;2.6164,3.9455,0;-3.4809,5.6702,0;-.2596,1.8462,0;3.7779,3.1388,0;-.9038,2.611,0;-2.1924,4.1406,0;2.7938,2.9614,0;-2.8366,4.9054,0;-1.5481,3.3758,0;-5.1096,6.2595,0;-3.7849,7.3754,0;1.1639,3.5476,0;5.1981,-.699,0;-2.0718,5.5497,0;-2.3129,2.7316,0;1.4712,1.843,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.6037,-2.0046,0;3.6445,.472,0;3.966,-.0843,0;-.1728,.4692,0;3.6455,-1.4734,0;1.3022,-.249,0;1.19,.8902,0;2.922,.8902,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;4.6734,3.8082,0;4.8508,2.8241,0;5.2541,3.4049,0;3.1085,4.0342,0;2.1243,3.8568,0;2.5277,4.4376,0;-3.0985,5.9924,0;-3.8633,5.3481,0;-.642,1.5241,0;.1228,2.1683,0;3.8666,2.6467,0;3.6892,3.6308,0;-1.2862,2.2889,0;-.5214,2.9331,0;-1.8099,4.4627,0;-2.5748,3.8185,0;2.8825,2.4693,0;-3.219,4.5833,0;-1.1657,3.6979,0;5.5196,-1.0819,0;-2.1596,6.0419,0;-2.2251,2.2393,0;
Duplicates	ChEBI8361_m1;ChEBI63660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8361_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8361_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8361_m1.sdf