CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182148_s0_t1 (97391)

Formula C₃₂H₄₂O₇

MW 538.68

InChIKey LGAOSLUYAHRVKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.86

logP 4.4056

PSA 110.13

MR 149.724

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.85615

PM7_Total_Energy_ev -6560.83929

PM7_Electronic_Energy_ev -69007.52894

PM7_Dipole_Debye 1.60622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 542

PM7_COSMO_Volue_cubic_ang 674.77

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.2407270586076105

OPENEYE_Name [(1~{S},4~{S},5~{R},6~{S},7~{S},10~{S},12~{S},14~{R})-7-(acetoxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl] (2~{E},4~{E},6~{Z})-deca-2,4,6-trienoate

SMILES C1=C2C(=O)C3(C=C(C(C3(C(C1COC(=O)C)OC(=O)C=CC=CC=CCCC)O)O)C)C(CC4C2C4(C)C)C

Canonical_SMILES CCC/C=CC=CC=CC(=O)O[C@H]1[C@H](COC(=O)C)C=C2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@H]1[C@H]2C1(C)C

InChI 1/C32H42O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h9-14,16-17,20,22,24,26-27,29,35,37H,7-8,15,18H2,1-6H3

InChI_3D 1S/C32H42O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h9-14,16-17,20,22,24,26-27,29,35,37H,7-8,15,18H2,1-6H3/b10-9-,12-11+,14-13+/t20-,22+,24+,26+,27+,29+,31+,32-/m1/s1

AuxInfo 1/0/N:29,24,26,25,27,28,32,31,11,10,7,6,8,9,14,1,2,30,4,20,13,3,15,18,12,19,17,5,16,23,21,22,35,34,36,33,37,39,38/E:(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;w6;s6;w8;s7;w10;s9;;;d1s5;s3;s4;s14;s15s18;s14;s2s5s20;s16s17s21;s18s19;s4;s13;s20;s23;s23;;s3;s11;s29s31;d5;d12;d13;s17;s22;s12s16;s13s30;s1;s2;s3;s6;s7;s8;s9;s10;s11;s14;s14;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;-4.6677,2.1713,0;-5.5812,2.578,0;-4.5632,1.1767,0;-3.6496,.77,0;-5.6858,3.5725,0;-6.5993,3.9793,0;-2.8406,1.3578,0;-.9897,-2.7708,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.5286,.1231,0;-1.2987,-3.7218,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-6.9129,6.9628,0;-1.3498,-1.0766,0;-6.7038,4.9738,0;-6.8084,5.9683,0;.9644,4.4697,0;-2.9451,2.3523,0;-.0115,-2.5629,0;-.3955,.5443,0;-1.618,3.0777,0;-1.9271,.9511,0;-1.6588,-2.0276,0;-.1545,-.4755,0;1.2845,2.6444,0;-1.309,.5878,0;-4.2632,2.4652,0;-5.9857,2.2841,0;-4.9677,.8829,0;-3.5973,.2727,0;-5.2813,3.8664,0;-7.0038,3.6854,0;-.2897,7.8244,0;.1352,7.4182,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.9331,.417,0;1.1241,-.1708,0;1.8225,-.2814,0;-.8232,-3.8763,0;-1.7742,-3.5673,0;-1.4532,-4.1973,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;-6.4156,7.0151,0;-7.4101,6.9106,0;-6.9652,7.4601,0;-.8743,-1.2311,0;-1.8253,-.9221,0;-6.2066,5.0261,0;-7.2011,4.9215,0;-7.3056,5.916,0;-6.3111,6.0206,0;.0613,.341,0;-2.0748,2.8743,0;

Duplicates ChEBI182148_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t1.sdf

Formula	C₃₂H₄₂O₇
MW	538.68
InChIKey	LGAOSLUYAHRVKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.86
logP	4.4056
PSA	110.13
MR	149.724
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.85615
PM7_Total_Energy_ev	-6560.83929
PM7_Electronic_Energy_ev	-69007.52894
PM7_Dipole_Debye	1.60622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	542
PM7_COSMO_Volue_cubic_ang	674.77
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.2407270586076105
OPENEYE_Name	[(1~{S},4~{S},5~{R},6~{S},7~{S},10~{S},12~{S},14~{R})-7-(acetoxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl] (2~{E},4~{E},6~{Z})-deca-2,4,6-trienoate
SMILES	C1=C2C(=O)C3(C=C(C(C3(C(C1COC(=O)C)OC(=O)C=CC=CC=CCCC)O)O)C)C(CC4C2C4(C)C)C
Canonical_SMILES	CCC/C=CC=CC=CC(=O)O[C@H]1[C@H](COC(=O)C)C=C2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@H]1[C@H]2C1(C)C
InChI	1/C32H42O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h9-14,16-17,20,22,24,26-27,29,35,37H,7-8,15,18H2,1-6H3
InChI_3D	1S/C32H42O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h9-14,16-17,20,22,24,26-27,29,35,37H,7-8,15,18H2,1-6H3/b10-9-,12-11+,14-13+/t20-,22+,24+,26+,27+,29+,31+,32-/m1/s1
AuxInfo	1/0/N:29,24,26,25,27,28,32,31,11,10,7,6,8,9,14,1,2,30,4,20,13,3,15,18,12,19,17,5,16,23,21,22,35,34,36,33,37,39,38/E:(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;w6;s6;w8;s7;w10;s9;;;d1s5;s3;s4;s14;s15s18;s14;s2s5s20;s16s17s21;s18s19;s4;s13;s20;s23;s23;;s3;s11;s29s31;d5;d12;d13;s17;s22;s12s16;s13s30;s1;s2;s3;s6;s7;s8;s9;s10;s11;s14;s14;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;-4.6677,2.1713,0;-5.5812,2.578,0;-4.5632,1.1767,0;-3.6496,.77,0;-5.6858,3.5725,0;-6.5993,3.9793,0;-2.8406,1.3578,0;-.9897,-2.7708,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.5286,.1231,0;-1.2987,-3.7218,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-6.9129,6.9628,0;-1.3498,-1.0766,0;-6.7038,4.9738,0;-6.8084,5.9683,0;.9644,4.4697,0;-2.9451,2.3523,0;-.0115,-2.5629,0;-.3955,.5443,0;-1.618,3.0777,0;-1.9271,.9511,0;-1.6588,-2.0276,0;-.1545,-.4755,0;1.2845,2.6444,0;-1.309,.5878,0;-4.2632,2.4652,0;-5.9857,2.2841,0;-4.9677,.8829,0;-3.5973,.2727,0;-5.2813,3.8664,0;-7.0038,3.6854,0;-.2897,7.8244,0;.1352,7.4182,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.9331,.417,0;1.1241,-.1708,0;1.8225,-.2814,0;-.8232,-3.8763,0;-1.7742,-3.5673,0;-1.4532,-4.1973,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;-6.4156,7.0151,0;-7.4101,6.9106,0;-6.9652,7.4601,0;-.8743,-1.2311,0;-1.8253,-.9221,0;-6.2066,5.0261,0;-7.2011,4.9215,0;-7.3056,5.916,0;-6.3111,6.0206,0;.0613,.341,0;-2.0748,2.8743,0;
Duplicates	ChEBI182148_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t1.sdf