CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3207_s0_t0 (1108)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey VOVIALXJUBGFJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.7168

PSA 93.06

MR 115.183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.71371

PM7_Total_Energy_ev -5301.63366

PM7_Electronic_Energy_ev -51212.26034

PM7_Dipole_Debye 8.95891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 411.58

PM7_COSMO_Volue_cubic_ang 525.61

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 2.706887698242606

OPENEYE_Name (1~{R},2~{R},4~{R},6~{S},8~{S},9~{R},11~{S},12~{R},13~{S})-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)CCC)C(=O)CO)C)O)C

Canonical_SMILES CCC[C@H]1O[C@H]2[C@](O1)(C(=O)CO)[C@]1([C@H](C2)[C@H]2CCC3=CC(=O)C=C[C@]3([C@@H]2[C@H](C1)O)C)C

InChI 1/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3

InChI_3D 1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18+,20-,21+,22+,23-,24-,25-/m1/s1

AuxInfo 1/0/N:22,20,21,25,24,7,8,1,3,2,9,10,23,4,5,11,12,15,6,14,16,13,17,19,18,31,26,30,27,28,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;;s3s4s13;s6s14;s10s12s18;s17;s19;;s6;s16;s22s24;d5;d6;s14s16;s16s18;s15;s23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;6.8602,3.3411,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;.8686,.5076,0;4.4476,3.5148,0;7.6401,7.0091,0;4.6797,5.1643,0;7.2241,5.0528,0;7.4321,6.031,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;7.3575,3.2888,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;7.151,7.1131,0;8.1291,6.9051,0;7.7441,7.4982,0;4.2227,5.367,0;5.1368,4.9617,0;6.7351,5.1568,0;7.7132,4.9489,0;7.9212,5.927,0;6.943,6.135,0;1.5058,4.251,0;4.7905,6.4826,0;

Duplicates ChEBI3207_s0_t0;ChEBI91899_s0_t0;ChEBI181323_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t0.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	VOVIALXJUBGFJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.7168
PSA	93.06
MR	115.183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.71371
PM7_Total_Energy_ev	-5301.63366
PM7_Electronic_Energy_ev	-51212.26034
PM7_Dipole_Debye	8.95891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	411.58
PM7_COSMO_Volue_cubic_ang	525.61
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	2.706887698242606
OPENEYE_Name	(1~{R},2~{R},4~{R},6~{S},8~{S},9~{R},11~{S},12~{R},13~{S})-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)CCC)C(=O)CO)C)O)C
Canonical_SMILES	CCC[C@H]1O[C@H]2[C@](O1)(C(=O)CO)[C@]1([C@H](C2)[C@H]2CCC3=CC(=O)C=C[C@]3([C@@H]2[C@H](C1)O)C)C
InChI	1/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3
InChI_3D	1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18+,20-,21+,22+,23-,24-,25-/m1/s1
AuxInfo	1/0/N:22,20,21,25,24,7,8,1,3,2,9,10,23,4,5,11,12,15,6,14,16,13,17,19,18,31,26,30,27,28,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;;s3s4s13;s6s14;s10s12s18;s17;s19;;s6;s16;s22s24;d5;d6;s14s16;s16s18;s15;s23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;6.8602,3.3411,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;.8686,.5076,0;4.4476,3.5148,0;7.6401,7.0091,0;4.6797,5.1643,0;7.2241,5.0528,0;7.4321,6.031,0;-.8653,-.5013,0;3.2801,4.1441,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;7.3575,3.2888,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;7.151,7.1131,0;8.1291,6.9051,0;7.7441,7.4982,0;4.2227,5.367,0;5.1368,4.9617,0;6.7351,5.1568,0;7.7132,4.9489,0;7.9212,5.927,0;6.943,6.135,0;1.5058,4.251,0;4.7905,6.4826,0;
Duplicates	ChEBI3207_s0_t0;ChEBI91899_s0_t0;ChEBI181323_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t0.sdf