CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182148_s0_t0 (97390)

Formula C₃₂H₄₂O₇

MW 538.68

InChIKey FXTIJAICHVLKMU-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 4.1

logP 4.4056

PSA 110.13

MR 149.724

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.55996

PM7_Total_Energy_ev -6561.44042

PM7_Electronic_Energy_ev -69163.63762

PM7_Dipole_Debye 3.32494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 540.39

PM7_COSMO_Volue_cubic_ang 680.54

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 3.0459149866407578

OPENEYE_Name [(1~{S},4~{S},5~{R},6~{S},9~{S},10~{R},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-2,7-dienyl] (2~{E},4~{E},6~{Z})-deca-2,4,6-trienoate

SMILES C1=C(C(C2(C(C(=CC23C(=O)C1C4C(C4(C)C)CC3C)C)O)O)OC(=O)C=CC=CC=CCCC)COC(=O)C

Canonical_SMILES CCC/C=CC=CC=CC(=O)O[C@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@H]1[C@H]2C1(C)C)COC(=O)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/h9-14,16-17,20,23-24,26-27,29,35,37H,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/h9-14,16-17,20,23-24,26-27,29,35,37H,7-8,15,18H2,1-6H3/b10-9-,12-11+,14-13+/t20-,23+,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:;d1;d2;;;w6;s6;w8;s7;w10;s9;;;s1s5;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;s6;s7;s8;s9;s10;s11;s14;s14;s15;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;-5.2744,1.7304,0;-6.188,2.1372,0;-5.1699,.7359,0;-4.2564,.3292,0;-6.2925,3.1317,0;-7.2061,3.5384,0;-3.4474,.917,0;-2.9293,-2.0231,0;-.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;-3.7383,-2.6109,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-7.5197,6.522,0;-2.2248,-.4408,0;-7.3106,4.5329,0;-7.4151,5.5275,0;.9644,4.4697,0;-3.5519,1.9115,0;-2.0157,-2.4299,0;-2.2118,1.175,0;-1.618,3.0777,0;-2.5338,.5102,0;-3.0338,-1.0286,0;-.1545,-.4755,0;1.2845,2.6444,0;-4.8699,2.0243,0;-6.5925,1.8433,0;-5.5744,.442,0;-4.2041,-.1681,0;-5.888,3.4256,0;-7.6106,3.2445,0;-.2897,7.8244,0;.1352,7.4182,0;-.9451,5.1749,0;-1.5225,1.8327,0;-.4477,1.0416,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.9331,.417,0;1.1241,-.1708,0;1.8225,-.2814,0;-3.4444,-3.0154,0;-4.0322,-2.2064,0;-4.1428,-2.9048,0;-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;-7.0224,6.5743,0;-8.0169,6.4697,0;-7.5719,7.0193,0;-1.9309,-.8453,0;-2.5187,-.0363,0;-6.8133,4.5852,0;-7.8079,4.4807,0;-7.9124,5.4752,0;-6.9179,5.5797,0;-2.5463,1.5466,0;-2.0748,2.8743,0;

Duplicates ChEBI182148_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t0.sdf

Formula	C₃₂H₄₂O₇
MW	538.68
InChIKey	FXTIJAICHVLKMU-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	4.1
logP	4.4056
PSA	110.13
MR	149.724
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.55996
PM7_Total_Energy_ev	-6561.44042
PM7_Electronic_Energy_ev	-69163.63762
PM7_Dipole_Debye	3.32494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	540.39
PM7_COSMO_Volue_cubic_ang	680.54
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	3.0459149866407578
OPENEYE_Name	[(1~{S},4~{S},5~{R},6~{S},9~{S},10~{R},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-2,7-dienyl] (2~{E},4~{E},6~{Z})-deca-2,4,6-trienoate
SMILES	C1=C(C(C2(C(C(=CC23C(=O)C1C4C(C4(C)C)CC3C)C)O)O)OC(=O)C=CC=CC=CCCC)COC(=O)C
Canonical_SMILES	CCC/C=CC=CC=CC(=O)O[C@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@H]1[C@H]2C1(C)C)COC(=O)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/h9-14,16-17,20,23-24,26-27,29,35,37H,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/h9-14,16-17,20,23-24,26-27,29,35,37H,7-8,15,18H2,1-6H3/b10-9-,12-11+,14-13+/t20-,23+,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:;d1;d2;;;w6;s6;w8;s7;w10;s9;;;s1s5;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;s6;s7;s8;s9;s10;s11;s14;s14;s15;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;-5.2744,1.7304,0;-6.188,2.1372,0;-5.1699,.7359,0;-4.2564,.3292,0;-6.2925,3.1317,0;-7.2061,3.5384,0;-3.4474,.917,0;-2.9293,-2.0231,0;-.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;-3.7383,-2.6109,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-7.5197,6.522,0;-2.2248,-.4408,0;-7.3106,4.5329,0;-7.4151,5.5275,0;.9644,4.4697,0;-3.5519,1.9115,0;-2.0157,-2.4299,0;-2.2118,1.175,0;-1.618,3.0777,0;-2.5338,.5102,0;-3.0338,-1.0286,0;-.1545,-.4755,0;1.2845,2.6444,0;-4.8699,2.0243,0;-6.5925,1.8433,0;-5.5744,.442,0;-4.2041,-.1681,0;-5.888,3.4256,0;-7.6106,3.2445,0;-.2897,7.8244,0;.1352,7.4182,0;-.9451,5.1749,0;-1.5225,1.8327,0;-.4477,1.0416,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.9331,.417,0;1.1241,-.1708,0;1.8225,-.2814,0;-3.4444,-3.0154,0;-4.0322,-2.2064,0;-4.1428,-2.9048,0;-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;-7.0224,6.5743,0;-8.0169,6.4697,0;-7.5719,7.0193,0;-1.9309,-.8453,0;-2.5187,-.0363,0;-6.8133,4.5852,0;-7.8079,4.4807,0;-7.9124,5.4752,0;-6.9179,5.5797,0;-2.5463,1.5466,0;-2.0748,2.8743,0;
Duplicates	ChEBI182148_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182148_s0_t0.sdf