CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182078_s0 (97358)

Formula C₂₉H₃₉NO₈

MW 529.63

InChIKey FXPWZCUQBSEHTH-UKPSDQQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 3.8426

PSA 130.44

MR 145.684

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.61636

PM7_Total_Energy_ev -6636.97267

PM7_Electronic_Energy_ev -67891.58219

PM7_Dipole_Debye 5.4625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 512.71

PM7_COSMO_Volue_cubic_ang 656.66

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.1422872061868223

OPENEYE_Name (2~{R})-2-[(4~{S},5~{S},5~{a}~{R},9~{a}~{S})-4-methoxy-6,6,9~{a}-trimethyl-5-[(2~{E},4~{E},6~{E})-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5~{a},7,8,9-hexahydro-3~{H}-benzo[e]isoindol-2-yl]pentanedioic acid

SMILES C12=C(CN(C1=O)C(C(=O)O)CCC(=O)O)C(C(C3C2(CCCC3(C)C)C)OC(=O)C=CC=CC=CC)OC

Canonical_SMILES C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C([C@@]3([C@H]1C(C)(C)CCC3)C)C(=O)N(C2)[C@@H](C(=O)O)CCC(=O)O

InChI 1/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/f/h31,35H

InChI_3D 1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/b7-6+,9-8+,12-10+/t19-,23+,24-,25-,29-/m1/s1

AuxInfo 1/1/N:22,24,25,23,26,9,8,5,4,6,14,7,28,27,16,15,13,2,29,11,10,1,17,19,18,3,12,21,20,30,33,35,32,31,34,36,38,37/E:(2,3)(31,32)(35,36)/F:22,24,25,23,26,9,8,5,4,6,14,7,28,27,16,15,13,2,29,11,10,1,17,19,18,3,12,21,20,30,35,33,32,31,36,34,38,37/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;w6;s5;w8;s7;;;s2;;s14;s14;s2;;s17s18;s1s15s18;s16s18;s9;s20;s21;s21;;s11;s27;s12s28;s3s13s29;d3;d10;d11;d12;s11;s12;s10s19;s17s26;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s35;s36;/rC:2.6012,1.5124,0;3.4726,1.0054,0;2.814,2.4976,0;4.3274,-5.252,0;3.9848,-6.1915,0;3.6851,-4.4855,0;4.0277,-3.5461,0;2.9999,-6.3645,0;2.6574,-7.304,0;3.3853,-2.7796,0;2.1036,5.621,0;5.1996,4.977,0;4.224,1.6775,0;0,1.0056,0;.8679,1.5134,0;;3.4748,.0022,0;1.7371,0,0;2.6038,-.4989,0;1.7358,1.0056,0;.8679,-.4978,0;1.6725,-7.4771,0;3.2459,1.89,0;1.5096,-1.2647,0;-.256,-1.8392,0;6.1826,.4823,0;2.968,5.1182,0;3.8324,4.6154,0;4.6969,4.1126,0;3.817,2.5999,0;2.1472,3.2429,0;2.4004,-2.9527,0;2.1068,6.6209,0;6.1996,4.9738,0;1.236,5.1237,0;4.7024,5.8447,0;3.7279,-1.8401,0;5.1979,.3077,0;4.8199,-5.1654,0;4.306,-6.5747,0;3.1926,-4.5721,0;4.5201,-3.4595,0;2.6788,-5.9813,0;2.9785,-7.6872,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;3.6457,-.4677,0;1.3044,.2505,0;2.2825,-.882,0;1.5859,-6.9846,0;1.759,-7.9695,0;1.18,-7.5636,0;3.4986,1.4585,0;2.9932,2.3214,0;3.6774,2.1426,0;1.1262,-1.5856,0;1.8931,-.9439,0;1.8305,-1.6482,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;6.0953,.9746,0;6.2699,-.01,0;6.6749,.5696,0;3.2194,5.5504,0;2.7166,4.686,0;4.0838,5.0476,0;3.581,4.1832,0;5.1291,3.8612,0;.8038,5.3751,0;4.9538,6.2769,0;

Duplicates ChEBI182078_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182078_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182078_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182078_s0.sdf

Formula	C₂₉H₃₉NO₈
MW	529.63
InChIKey	FXPWZCUQBSEHTH-UKPSDQQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	3.8426
PSA	130.44
MR	145.684
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.61636
PM7_Total_Energy_ev	-6636.97267
PM7_Electronic_Energy_ev	-67891.58219
PM7_Dipole_Debye	5.4625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	512.71
PM7_COSMO_Volue_cubic_ang	656.66
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.1422872061868223
OPENEYE_Name	(2~{R})-2-[(4~{S},5~{S},5~{a}~{R},9~{a}~{S})-4-methoxy-6,6,9~{a}-trimethyl-5-[(2~{E},4~{E},6~{E})-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5~{a},7,8,9-hexahydro-3~{H}-benzo[e]isoindol-2-yl]pentanedioic acid
SMILES	C12=C(CN(C1=O)C(C(=O)O)CCC(=O)O)C(C(C3C2(CCCC3(C)C)C)OC(=O)C=CC=CC=CC)OC
Canonical_SMILES	C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C([C@@]3([C@H]1C(C)(C)CCC3)C)C(=O)N(C2)[C@@H](C(=O)O)CCC(=O)O
InChI	1/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/f/h31,35H
InChI_3D	1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/b7-6+,9-8+,12-10+/t19-,23+,24-,25-,29-/m1/s1
AuxInfo	1/1/N:22,24,25,23,26,9,8,5,4,6,14,7,28,27,16,15,13,2,29,11,10,1,17,19,18,3,12,21,20,30,33,35,32,31,34,36,38,37/E:(2,3)(31,32)(35,36)/F:22,24,25,23,26,9,8,5,4,6,14,7,28,27,16,15,13,2,29,11,10,1,17,19,18,3,12,21,20,30,35,33,32,31,36,34,38,37/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;w6;s5;w8;s7;;;s2;;s14;s14;s2;;s17s18;s1s15s18;s16s18;s9;s20;s21;s21;;s11;s27;s12s28;s3s13s29;d3;d10;d11;d12;s11;s12;s10s19;s17s26;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s35;s36;/rC:2.6012,1.5124,0;3.4726,1.0054,0;2.814,2.4976,0;4.3274,-5.252,0;3.9848,-6.1915,0;3.6851,-4.4855,0;4.0277,-3.5461,0;2.9999,-6.3645,0;2.6574,-7.304,0;3.3853,-2.7796,0;2.1036,5.621,0;5.1996,4.977,0;4.224,1.6775,0;0,1.0056,0;.8679,1.5134,0;;3.4748,.0022,0;1.7371,0,0;2.6038,-.4989,0;1.7358,1.0056,0;.8679,-.4978,0;1.6725,-7.4771,0;3.2459,1.89,0;1.5096,-1.2647,0;-.256,-1.8392,0;6.1826,.4823,0;2.968,5.1182,0;3.8324,4.6154,0;4.6969,4.1126,0;3.817,2.5999,0;2.1472,3.2429,0;2.4004,-2.9527,0;2.1068,6.6209,0;6.1996,4.9738,0;1.236,5.1237,0;4.7024,5.8447,0;3.7279,-1.8401,0;5.1979,.3077,0;4.8199,-5.1654,0;4.306,-6.5747,0;3.1926,-4.5721,0;4.5201,-3.4595,0;2.6788,-5.9813,0;2.9785,-7.6872,0;4.6578,1.9261,0;4.5166,1.272,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;3.6457,-.4677,0;1.3044,.2505,0;2.2825,-.882,0;1.5859,-6.9846,0;1.759,-7.9695,0;1.18,-7.5636,0;3.4986,1.4585,0;2.9932,2.3214,0;3.6774,2.1426,0;1.1262,-1.5856,0;1.8931,-.9439,0;1.8305,-1.6482,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;6.0953,.9746,0;6.2699,-.01,0;6.6749,.5696,0;3.2194,5.5504,0;2.7166,4.686,0;4.0838,5.0476,0;3.581,4.1832,0;5.1291,3.8612,0;.8038,5.3751,0;4.9538,6.2769,0;
Duplicates	ChEBI182078_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182078_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182078_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182078_s0.sdf