CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI743 (183)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey ALKHEZOKTHCOBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 7

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 2.39

logP 3.8494

PSA 110.13

MR 140.882

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.87533

PM7_Total_Energy_ev -6290.73471

PM7_Electronic_Energy_ev -65352.79383

PM7_Dipole_Debye 7.27455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 511.18

PM7_COSMO_Volue_cubic_ang 639.93

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.88730522456462

OPENEYE_Name [(1~{R},2~{R},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{Z},4~{E})-octa-2,4-dienoate

SMILES C1=C(C(=O)C2C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C=CC=CCCC)OC(=O)C)O)C

Canonical_SMILES CCC/C=C/C=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)CO)C

InChI 1/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3

InChI_3D 1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1

AuxInfo 1/0/N:27,22,24,23,25,26,30,29,9,8,6,7,1,12,2,28,3,17,11,4,15,13,14,10,5,16,18,21,19,20,35,33,32,31,34,36,37/E:(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;w8;s7;;s4;s1;s2;s5s12s13;s14;;s17;s13s14s17;s16s18;s16s20;s3;s11;s17;s21;s21;;s4;s9;s27s29;d5;d10;d11;s19;s28;s10s18;s11s20;s1;s2;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;-.0127,-6.4428,0;.8079,-5.8713,0;-.9179,-6.018,0;-1.7385,-6.5895,0;.7232,-4.8749,0;4.0691,-.9177,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;4.9765,-.4973,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-4.4543,-5.3149,0;3.9383,1.3404,0;-2.6438,-6.1646,0;-3.549,-5.7397,0;.5,2.5388,0;-.182,-4.45,0;3.2514,-.3421,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.5438,-4.3034,0;3.9795,-1.9137,0;-.2939,-.4045,0;3.7135,-.3559,0;.0297,-6.941,0;1.2605,-6.0837,0;-.9603,-5.5198,0;-1.6962,-7.0877,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;2.4692,-1.7868,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;4.7663,-.0437,0;5.1867,-.951,0;5.4302,-.2872,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-4.2418,-4.8622,0;-4.6667,-5.7675,0;-4.9069,-5.1024,0;3.6628,1.7577,0;4.2137,.9231,0;-2.4313,-5.712,0;-2.8562,-6.6172,0;-3.7614,-6.1924,0;-3.3366,-5.2871,0;1.6834,-2.1508,0;4.7429,2.3904,0;

Duplicates ChEBI743

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI743.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	ALKHEZOKTHCOBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	7
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	2.39
logP	3.8494
PSA	110.13
MR	140.882
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.87533
PM7_Total_Energy_ev	-6290.73471
PM7_Electronic_Energy_ev	-65352.79383
PM7_Dipole_Debye	7.27455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	511.18
PM7_COSMO_Volue_cubic_ang	639.93
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.88730522456462
OPENEYE_Name	[(1~{R},2~{R},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{Z},4~{E})-octa-2,4-dienoate
SMILES	C1=C(C(=O)C2C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C=CC=CCCC)OC(=O)C)O)C
Canonical_SMILES	CCC/C=C/C=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)CO)C
InChI	1/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3
InChI_3D	1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
AuxInfo	1/0/N:27,22,24,23,25,26,30,29,9,8,6,7,1,12,2,28,3,17,11,4,15,13,14,10,5,16,18,21,19,20,35,33,32,31,34,36,37/E:(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;w8;s7;;s4;s1;s2;s5s12s13;s14;;s17;s13s14s17;s16s18;s16s20;s3;s11;s17;s21;s21;;s4;s9;s27s29;d5;d10;d11;s19;s28;s10s18;s11s20;s1;s2;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;-.0127,-6.4428,0;.8079,-5.8713,0;-.9179,-6.018,0;-1.7385,-6.5895,0;.7232,-4.8749,0;4.0691,-.9177,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;4.9765,-.4973,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-4.4543,-5.3149,0;3.9383,1.3404,0;-2.6438,-6.1646,0;-3.549,-5.7397,0;.5,2.5388,0;-.182,-4.45,0;3.2514,-.3421,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.5438,-4.3034,0;3.9795,-1.9137,0;-.2939,-.4045,0;3.7135,-.3559,0;.0297,-6.941,0;1.2605,-6.0837,0;-.9603,-5.5198,0;-1.6962,-7.0877,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;2.4692,-1.7868,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;4.7663,-.0437,0;5.1867,-.951,0;5.4302,-.2872,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-4.2418,-4.8622,0;-4.6667,-5.7675,0;-4.9069,-5.1024,0;3.6628,1.7577,0;4.2137,.9231,0;-2.4313,-5.712,0;-2.8562,-6.6172,0;-3.7614,-6.1924,0;-3.3366,-5.2871,0;1.6834,-2.1508,0;4.7429,2.3904,0;
Duplicates	ChEBI743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI743.sdf