CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7803 (3481)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey HTUIKPYRGODLDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.1042

PSA 36.92

MR 90.101

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.86808

PM7_Total_Energy_ev -3906.18808

PM7_Electronic_Energy_ev -31014.94915

PM7_Dipole_Debye 1.05155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 321.09

PM7_COSMO_Volue_cubic_ang 380.46

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 2.0908692007349563

OPENEYE_Name (7~{S},8~{R},9~{R})-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[e][1,3]benzodioxole

SMILES c1cc2c(cc1C3c4c(ccc5c4OCO5)CC(C3C)C)OCO2

Canonical_SMILES C[C@H]1Cc2ccc3c(c2[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OCO3

InChI 1/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3

InChI_3D 1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,13,5,14,15,17,18,7,6,9,10,11,16,8,12,21,22,23,24/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s7;;;s6s8;s13;s16s17;s17;s18;s9s14;s10s15;s11s14;s12s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:-1.25,2.6766,0;2.6038,-.4989,0;-1.9013,3.4429,0;3.4748,.0022,0;.0796,3.7933,0;-.2596,2.8518,0;1.7371,0,0;1.7358,1.0056,0;-1.5523,4.3861,0;3.4726,1.0054,0;-.5606,4.5615,0;2.6012,1.5124,0;.8679,-.4978,0;-1.3264,5.9999,0;3.817,2.5999,0;.8679,1.5134,0;;0,1.0056,0;-.5954,-1.6456,0;-1.7228,.6984,0;-2.0254,5.2751,0;4.224,1.6775,0;-.4209,5.5589,0;2.814,2.4976,0;-1.4194,2.2062,0;2.6037,-.9989,0;-2.3937,3.3558,0;3.9079,-.2477,0;.572,3.8801,0;1.1888,-.8813,0;.5468,-.8811,0;-1.7206,6.3075,0;-1.0616,6.4241,0;3.7146,3.0893,0;4.293,2.7529,0;1.19,1.8958,0;-.4925,.0864,0;-.1728,1.4748,0;-.1253,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8106,1.1906,0;-2.2151,.6106,0;-1.6351,.2062,0;

Duplicates ChEBI7803

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7803.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	HTUIKPYRGODLDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.1042
PSA	36.92
MR	90.101
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.86808
PM7_Total_Energy_ev	-3906.18808
PM7_Electronic_Energy_ev	-31014.94915
PM7_Dipole_Debye	1.05155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	321.09
PM7_COSMO_Volue_cubic_ang	380.46
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	2.0908692007349563
OPENEYE_Name	(7~{S},8~{R},9~{R})-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[e][1,3]benzodioxole
SMILES	c1cc2c(cc1C3c4c(ccc5c4OCO5)CC(C3C)C)OCO2
Canonical_SMILES	C[C@H]1Cc2ccc3c(c2[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OCO3
InChI	1/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3
InChI_3D	1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,13,5,14,15,17,18,7,6,9,10,11,16,8,12,21,22,23,24/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s7;;;s6s8;s13;s16s17;s17;s18;s9s14;s10s15;s11s14;s12s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:-1.25,2.6766,0;2.6038,-.4989,0;-1.9013,3.4429,0;3.4748,.0022,0;.0796,3.7933,0;-.2596,2.8518,0;1.7371,0,0;1.7358,1.0056,0;-1.5523,4.3861,0;3.4726,1.0054,0;-.5606,4.5615,0;2.6012,1.5124,0;.8679,-.4978,0;-1.3264,5.9999,0;3.817,2.5999,0;.8679,1.5134,0;;0,1.0056,0;-.5954,-1.6456,0;-1.7228,.6984,0;-2.0254,5.2751,0;4.224,1.6775,0;-.4209,5.5589,0;2.814,2.4976,0;-1.4194,2.2062,0;2.6037,-.9989,0;-2.3937,3.3558,0;3.9079,-.2477,0;.572,3.8801,0;1.1888,-.8813,0;.5468,-.8811,0;-1.7206,6.3075,0;-1.0616,6.4241,0;3.7146,3.0893,0;4.293,2.7529,0;1.19,1.8958,0;-.4925,.0864,0;-.1728,1.4748,0;-.1253,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;-1.8106,1.1906,0;-2.2151,.6106,0;-1.6351,.2062,0;
Duplicates	ChEBI7803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7803.sdf