CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184676 (99369)

Formula C₂₄H₃₈O₇

MW 438.56

InChIKey AMBIXBPMZZPLEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.2186

PSA 113.29

MR 116.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.12815

PM7_Total_Energy_ev -5529.17328

PM7_Electronic_Energy_ev -55879.58355

PM7_Dipole_Debye 4.68661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 414.4

PM7_COSMO_Volue_cubic_ang 549.65

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 10.829

PM7_Global_Hardness_ev 5.4145

PM7_Global_Softness_ev 0.1846892603195124

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.353625

PM7_Electrophilicity_ev 1.971467379259396

OPENEYE_Name [(1~{S},3~{R},5~{S},7~{R},8~{R},9~{S},10~{R},11~{S},12~{R})-9-acetoxy-5,10,12-trihydroxy-12-isopropyl-8-methyl-4-methylene-1-tricyclo[9.3.0.0^{3,7}]tetradecanyl]methyl acetate

SMILES C1(=C)C2CC3(CCC(C3C(C(C(C2CC1O)C)OC(=O)C)O)(C(C)C)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@]12CC[C@@]([C@@H]2[C@@H](O)[C@H]([C@@H]([C@H]2[C@@H](C1)C(=C)[C@H](C2)O)C)OC(=O)C)(O)C(C)C

InChI 1/C24H38O7/c1-12(2)24(29)8-7-23(11-30-15(5)25)10-18-13(3)19(27)9-17(18)14(4)21(31-16(6)26)20(28)22(23)24/h12,14,17-22,27-29H,3,7-11H2,1-2,4-6H3

InChI_3D 1S/C24H38O7/c1-12(2)24(29)8-7-23(11-30-15(5)25)10-18-13(3)19(27)9-17(18)14(4)21(31-16(6)26)20(28)22(23)24/h12,14,17-22,27-29H,3,7-11H2,1-2,4-6H3/t14-,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1

AuxInfo 1/0/N:21,22,2,20,19,18,5,6,8,7,23,24,1,13,4,3,11,9,10,14,15,12,16,17,26,25,27,28,29,31,30/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s1s7;s1s8;s8s9;;s11;s12;s13s14;s5s7s12;s6s12;s3;s4;s13;;;s16;s17s21s22;d3;d4;s10;s14;s17;s3s15;s4s23;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s28;s29;/rC:;-.5878,.809,0;1.8588,-4.9504,0;-3.9283,.7547,0;-2.8722,-1.7601,0;-3.3262,-2.6511,0;-1.2967,-1.1075,0;1.309,-.9511,0;-.309,-.9511,0;1,0,0;.5,-1.5388,0;-1.7281,-2.9042,0;.6564,-2.5265,0;-.919,-3.492,0;.0686,-3.3355,0;-1.8845,-1.9165,0;-2.6191,-3.3582,0;2.7924,-5.3087,0;-4.5371,-.0387,0;1.57,-2.1198,0;-4.6084,-3.6823,0;-4.7562,-5.0888,0;-2.5542,-.2997,0;-3.9791,-4.4595,0;1.0817,-5.5797,0;-4.311,1.6786,0;.8955,.9945,0;-.2073,-5.0907,0;-1.6659,-4.8259,0;1.7024,-3.9627,0;-2.9369,.6242,0;-1.085,.7568,0;-.3844,1.2658,0;-3.339,-1.5809,0;-2.7428,-1.2771,0;-3.6408,-3.0397,0;-3.7455,-2.3788,0;-1.7635,-.9283,0;-1.2444,-.6102,0;1.7658,-.7477,0;1.559,-1.3841,0;-.4257,-1.4372,0;1.4891,.104,0;.5,-1.0388,0;-1.3017,-2.6429,0;.9711,-2.9151,0;-1.3076,-3.8066,0;.0164,-3.8328,0;2.6132,-5.7755,0;2.9716,-4.842,0;3.2592,-5.4879,0;-4.9338,.2657,0;-4.1404,-.343,0;-4.8415,-.4353,0;1.7733,-2.5766,0;1.3666,-1.663,0;2.0268,-1.9164,0;-4.997,-3.997,0;-4.2198,-3.3677,0;-4.923,-3.2938,0;-4.4416,-5.4774,0;-5.0709,-4.7002,0;-5.1448,-5.4035,0;-3.0161,-.4911,0;-2.0922,-.1084,0;-3.6644,-4.8481,0;1.3,1.2884,0;-.5011,-5.4952,0;-1.8929,-5.2714,0;

Duplicates ChEBI184676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184676.sdf

Formula	C₂₄H₃₈O₇
MW	438.56
InChIKey	AMBIXBPMZZPLEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.2186
PSA	113.29
MR	116.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.12815
PM7_Total_Energy_ev	-5529.17328
PM7_Electronic_Energy_ev	-55879.58355
PM7_Dipole_Debye	4.68661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	414.4
PM7_COSMO_Volue_cubic_ang	549.65
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	10.829
PM7_Global_Hardness_ev	5.4145
PM7_Global_Softness_ev	0.1846892603195124
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.353625
PM7_Electrophilicity_ev	1.971467379259396
OPENEYE_Name	[(1~{S},3~{R},5~{S},7~{R},8~{R},9~{S},10~{R},11~{S},12~{R})-9-acetoxy-5,10,12-trihydroxy-12-isopropyl-8-methyl-4-methylene-1-tricyclo[9.3.0.0^{3,7}]tetradecanyl]methyl acetate
SMILES	C1(=C)C2CC3(CCC(C3C(C(C(C2CC1O)C)OC(=O)C)O)(C(C)C)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@]12CC[C@@]([C@@H]2[C@@H](O)[C@H]([C@@H]([C@H]2[C@@H](C1)C(=C)[C@H](C2)O)C)OC(=O)C)(O)C(C)C
InChI	1/C24H38O7/c1-12(2)24(29)8-7-23(11-30-15(5)25)10-18-13(3)19(27)9-17(18)14(4)21(31-16(6)26)20(28)22(23)24/h12,14,17-22,27-29H,3,7-11H2,1-2,4-6H3
InChI_3D	1S/C24H38O7/c1-12(2)24(29)8-7-23(11-30-15(5)25)10-18-13(3)19(27)9-17(18)14(4)21(31-16(6)26)20(28)22(23)24/h12,14,17-22,27-29H,3,7-11H2,1-2,4-6H3/t14-,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1
AuxInfo	1/0/N:21,22,2,20,19,18,5,6,8,7,23,24,1,13,4,3,11,9,10,14,15,12,16,17,26,25,27,28,29,31,30/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s1s7;s1s8;s8s9;;s11;s12;s13s14;s5s7s12;s6s12;s3;s4;s13;;;s16;s17s21s22;d3;d4;s10;s14;s17;s3s15;s4s23;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s28;s29;/rC:;-.5878,.809,0;1.8588,-4.9504,0;-3.9283,.7547,0;-2.8722,-1.7601,0;-3.3262,-2.6511,0;-1.2967,-1.1075,0;1.309,-.9511,0;-.309,-.9511,0;1,0,0;.5,-1.5388,0;-1.7281,-2.9042,0;.6564,-2.5265,0;-.919,-3.492,0;.0686,-3.3355,0;-1.8845,-1.9165,0;-2.6191,-3.3582,0;2.7924,-5.3087,0;-4.5371,-.0387,0;1.57,-2.1198,0;-4.6084,-3.6823,0;-4.7562,-5.0888,0;-2.5542,-.2997,0;-3.9791,-4.4595,0;1.0817,-5.5797,0;-4.311,1.6786,0;.8955,.9945,0;-.2073,-5.0907,0;-1.6659,-4.8259,0;1.7024,-3.9627,0;-2.9369,.6242,0;-1.085,.7568,0;-.3844,1.2658,0;-3.339,-1.5809,0;-2.7428,-1.2771,0;-3.6408,-3.0397,0;-3.7455,-2.3788,0;-1.7635,-.9283,0;-1.2444,-.6102,0;1.7658,-.7477,0;1.559,-1.3841,0;-.4257,-1.4372,0;1.4891,.104,0;.5,-1.0388,0;-1.3017,-2.6429,0;.9711,-2.9151,0;-1.3076,-3.8066,0;.0164,-3.8328,0;2.6132,-5.7755,0;2.9716,-4.842,0;3.2592,-5.4879,0;-4.9338,.2657,0;-4.1404,-.343,0;-4.8415,-.4353,0;1.7733,-2.5766,0;1.3666,-1.663,0;2.0268,-1.9164,0;-4.997,-3.997,0;-4.2198,-3.3677,0;-4.923,-3.2938,0;-4.4416,-5.4774,0;-5.0709,-4.7002,0;-5.1448,-5.4035,0;-3.0161,-.4911,0;-2.0922,-.1084,0;-3.6644,-4.8481,0;1.3,1.2884,0;-.5011,-5.4952,0;-1.8929,-5.2714,0;
Duplicates	ChEBI184676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184676.sdf