CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3207_s0_t1 (1109)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey WQLIFMMBLNNHAY-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 10

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 2.52

logP 2.7152

PSA 93.06

MR 115.183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.21675

PM7_Total_Energy_ev -5301.38292

PM7_Electronic_Energy_ev -51435.76965

PM7_Dipole_Debye 9.28847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 406.93

PM7_COSMO_Volue_cubic_ang 523.45

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 2.6289455358098706

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

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

Canonical_SMILES CCC[C@H]1O[C@H]2[C@](O1)([C@@H](C=O)O)[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/h8-10,13,16-22,28-29H,4-7,11-12H2,1-3H3

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/h8-10,13,16-22,28-29H,4-7,11-12H2,1-3H3/t16-,17-,18+,19-,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;s6;s14s16;s16s18;s15;d23;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s27;s30;/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;5.1552,1.9352,0;7.6401,7.0091,0;3.6854,5.0582,0;7.2241,5.0528,0;7.4321,6.031,0;-.8653,-.5013,0;5.0825,4.8392,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;4.0907,5.9724,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;3.8704,3.9556,0;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;5.4477,2.3407,0;4.8627,1.5297,0;5.5607,1.6426,0;7.151,7.1131,0;8.1291,6.9051,0;7.7441,7.4982,0;3.1882,5.0052,0;6.7351,5.1568,0;7.7132,4.9489,0;7.9212,5.927,0;6.943,6.135,0;5.0295,5.3364,0;1.5058,4.251,0;

Duplicates ChEBI3207_s0_t1;ChEBI91899_s0_t1;ChEBI181323_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t1.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	WQLIFMMBLNNHAY-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	10
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	2.52
logP	2.7152
PSA	93.06
MR	115.183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.21675
PM7_Total_Energy_ev	-5301.38292
PM7_Electronic_Energy_ev	-51435.76965
PM7_Dipole_Debye	9.28847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	406.93
PM7_COSMO_Volue_cubic_ang	523.45
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	2.6289455358098706
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(1~{R},2~{R},4~{R},6~{S},8~{R},9~{R},11~{S},12~{R},13~{S})-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)CCC)C(C=O)O)C)O)C
Canonical_SMILES	CCC[C@H]1O[C@H]2[C@](O1)([C@@H](C=O)O)[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/h8-10,13,16-22,28-29H,4-7,11-12H2,1-3H3
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/h8-10,13,16-22,28-29H,4-7,11-12H2,1-3H3/t16-,17-,18+,19-,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;s6;s14s16;s16s18;s15;d23;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s27;s30;/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;5.1552,1.9352,0;7.6401,7.0091,0;3.6854,5.0582,0;7.2241,5.0528,0;7.4321,6.031,0;-.8653,-.5013,0;5.0825,4.8392,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;4.0907,5.9724,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;3.8704,3.9556,0;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;5.4477,2.3407,0;4.8627,1.5297,0;5.5607,1.6426,0;7.151,7.1131,0;8.1291,6.9051,0;7.7441,7.4982,0;3.1882,5.0052,0;6.7351,5.1568,0;7.7132,4.9489,0;7.9212,5.927,0;6.943,6.135,0;5.0295,5.3364,0;1.5058,4.251,0;
Duplicates	ChEBI3207_s0_t1;ChEBI91899_s0_t1;ChEBI181323_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3207_s0_t1.sdf