CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181579_s0 (97083)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey DLHZVTVUHATYAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.9503

PSA 76.74

MR 86.5808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.5967

PM7_Total_Energy_ev -4106.33023

PM7_Electronic_Energy_ev -33253.11021

PM7_Dipole_Debye 6.81265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 319

PM7_COSMO_Volue_cubic_ang 391.83

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 2.6513122444587904

OPENEYE_Name (4~{a}~{R},5'~{S},7~{R},8~{S},8~{a}~{S})-5'-(3-furyl)-4~{a}-hydroxy-4,7-dimethyl-spiro[5,6,7,8~{a}-tetrahydro-1~{H}-naphthalene-8,3'-tetrahydrofuran]-2,2'-dione

SMILES c1cocc1C2CC3(C(=O)O2)C4CC(=O)C=C(C4(CCC3C)O)C

Canonical_SMILES O=C1C=C(C)[C@@]2([C@@H](C1)[C@]1(C[C@H](OC1=O)c1cocc1)[C@@H](CC2)C)O

InChI 1/C19H22O5/c1-11-3-5-19(22)12(2)7-14(20)8-16(19)18(11)9-15(24-17(18)21)13-4-6-23-10-13/h4,6-7,10-11,15-16,22H,3,5,8-9H2,1-2H3

InChI_3D 1S/C19H22O5/c1-11-3-5-19(22)12(2)7-14(20)8-16(19)18(11)9-15(24-17(18)21)13-4-6-23-10-13/h4,6-7,10-11,15-16,22H,3,5,8-9H2,1-2H3/t11-,15+,16+,18+,19+/m1/s1

AuxInfo 1/0/N:19,18,10,1,11,2,5,9,12,3,15,6,4,7,13,14,8,17,16,20,21,24,22,23/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;s7;;s10;;s4s12;s9;s10;s6s11s14;s8s12s14s15;s6;s15;d7;d8;s2s3;s8s13;s16;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s24;/rC:2.1574,4.5461,0;2.3711,5.5229,0;3.7712,4.7084,0;3.0231,4.0425,0;;.8635,-.5043,0;.0051,1.0055,0;1.8028,2.0971,0;.8736,1.5067,0;3.4768,-.0204,0;2.6011,-.516,0;3.4296,2.0899,0;3.1232,3.0475,0;1.7426,.9968,0;3.4826,.9866,0;1.7367,-.0102,0;2.6136,1.5024,0;.8567,-1.5043,0;5.2036,.6692,0;-.8596,1.5078,0;.8504,1.7923,0;3.366,5.6276,0;2.1176,3.052,0;.8743,.4961,0;1.6997,4.3448,0;2.0376,5.8954,0;4.2598,4.6022,0;-.4343,-.2478,0;.5532,1.8905,0;1.1968,1.8882,0;3.9698,.0631,0;3.6442,-.4915,0;2.9195,-.9015,0;2.2771,-.8968,0;3.8873,2.2912,0;3.6777,1.6558,0;3.6127,3.1493,0;2.1752,.746,0;3.6583,1.4547,0;.3567,-1.5009,0;1.3567,-1.5077,0;.8533,-2.0043,0;5.1129,.1775,0;5.2943,1.1609,0;5.6953,.5785,0;.4395,.2492,0;

Duplicates ChEBI181579_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181579_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181579_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181579_s0.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	DLHZVTVUHATYAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.9503
PSA	76.74
MR	86.5808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.5967
PM7_Total_Energy_ev	-4106.33023
PM7_Electronic_Energy_ev	-33253.11021
PM7_Dipole_Debye	6.81265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	319
PM7_COSMO_Volue_cubic_ang	391.83
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	2.6513122444587904
OPENEYE_Name	(4~{a}~{R},5'~{S},7~{R},8~{S},8~{a}~{S})-5'-(3-furyl)-4~{a}-hydroxy-4,7-dimethyl-spiro[5,6,7,8~{a}-tetrahydro-1~{H}-naphthalene-8,3'-tetrahydrofuran]-2,2'-dione
SMILES	c1cocc1C2CC3(C(=O)O2)C4CC(=O)C=C(C4(CCC3C)O)C
Canonical_SMILES	O=C1C=C(C)[C@@]2([C@@H](C1)[C@]1(C[C@H](OC1=O)c1cocc1)[C@@H](CC2)C)O
InChI	1/C19H22O5/c1-11-3-5-19(22)12(2)7-14(20)8-16(19)18(11)9-15(24-17(18)21)13-4-6-23-10-13/h4,6-7,10-11,15-16,22H,3,5,8-9H2,1-2H3
InChI_3D	1S/C19H22O5/c1-11-3-5-19(22)12(2)7-14(20)8-16(19)18(11)9-15(24-17(18)21)13-4-6-23-10-13/h4,6-7,10-11,15-16,22H,3,5,8-9H2,1-2H3/t11-,15+,16+,18+,19+/m1/s1
AuxInfo	1/0/N:19,18,10,1,11,2,5,9,12,3,15,6,4,7,13,14,8,17,16,20,21,24,22,23/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;s7;;s10;;s4s12;s9;s10;s6s11s14;s8s12s14s15;s6;s15;d7;d8;s2s3;s8s13;s16;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s24;/rC:2.1574,4.5461,0;2.3711,5.5229,0;3.7712,4.7084,0;3.0231,4.0425,0;;.8635,-.5043,0;.0051,1.0055,0;1.8028,2.0971,0;.8736,1.5067,0;3.4768,-.0204,0;2.6011,-.516,0;3.4296,2.0899,0;3.1232,3.0475,0;1.7426,.9968,0;3.4826,.9866,0;1.7367,-.0102,0;2.6136,1.5024,0;.8567,-1.5043,0;5.2036,.6692,0;-.8596,1.5078,0;.8504,1.7923,0;3.366,5.6276,0;2.1176,3.052,0;.8743,.4961,0;1.6997,4.3448,0;2.0376,5.8954,0;4.2598,4.6022,0;-.4343,-.2478,0;.5532,1.8905,0;1.1968,1.8882,0;3.9698,.0631,0;3.6442,-.4915,0;2.9195,-.9015,0;2.2771,-.8968,0;3.8873,2.2912,0;3.6777,1.6558,0;3.6127,3.1493,0;2.1752,.746,0;3.6583,1.4547,0;.3567,-1.5009,0;1.3567,-1.5077,0;.8533,-2.0043,0;5.1129,.1775,0;5.2943,1.1609,0;5.6953,.5785,0;.4395,.2492,0;
Duplicates	ChEBI181579_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181579_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181579_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181579_s0.sdf