CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6990 (3176)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey CZGWUKXZLUIKBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.1593

PSA 52.58

MR 83.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.47204

PM7_Total_Energy_ev -3783.50215

PM7_Electronic_Energy_ev -29908.00811

PM7_Dipole_Debye 4.63201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 304.69

PM7_COSMO_Volue_cubic_ang 368.24

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.0439937965260544

OPENEYE_Name (5'~{S},8~{S},9~{R},10~{R})-5'-(3-furyl)-10-methyl-spiro[2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3-diene-9,3'-tetrahydrofuran]-2'-one

SMILES c1cocc1C2CC3(C(=O)O2)C4c5c(coc5CC3C)CCC4

Canonical_SMILES C[C@@H]1Cc2occ3c2[C@@H]([C@]21C[C@H](OC2=O)c1cocc1)CCC3

InChI 1/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3

InChI_3D 1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1

AuxInfo 1/0/N:19,12,10,13,1,2,11,14,3,4,17,5,6,15,8,16,7,9,18,20,21,22,23/rA:43cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s6;d7;;s6;s8;s10;s12;;s7s13;s5s14;s11;s9s14s15s17;s17;d9;s2s3;s4s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;/rC:;-.3065,.9518,0;1.3133,.9518,0;6.1126,-2.8175,0;1.0015,0,0;5.6136,-1.9509,0;4.6352,-2.1577,0;4.5295,-3.152,0;3.1977,-.6425,0;5.9238,-1.0002,0;3.6155,-3.5577,0;5.2555,-.2563,0;4.2772,-.463,0;1.9939,-1.7238,0;3.967,-1.4137,0;1.5883,-.8097,0;2.8072,-2.9689,0;2.9886,-1.6204,0;2.3677,-3.8672,0;4.1117,-.2369,0;.5008,1.5426,0;5.4425,-3.5599,0;2.3323,-.1415,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.6098,-2.8704,0;6.365,-1.2355,0;6.2321,-.6066,0;3.2554,-3.9046,0;3.8946,-3.9725,0;5.6799,.0082,0;5.0688,.2075,0;4.2603,.0367,0;3.7821,-.3928,0;1.5182,-1.8777,0;2.0973,-2.213,0;3.8119,-1.889,0;1.155,-1.0592,0;2.3267,-2.8305,0;1.9186,-3.6475,0;2.8168,-4.0869,0;2.148,-4.3163,0;

Duplicates ChEBI6990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6990.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	CZGWUKXZLUIKBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.1593
PSA	52.58
MR	83.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.47204
PM7_Total_Energy_ev	-3783.50215
PM7_Electronic_Energy_ev	-29908.00811
PM7_Dipole_Debye	4.63201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	304.69
PM7_COSMO_Volue_cubic_ang	368.24
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.0439937965260544
OPENEYE_Name	(5'~{S},8~{S},9~{R},10~{R})-5'-(3-furyl)-10-methyl-spiro[2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3-diene-9,3'-tetrahydrofuran]-2'-one
SMILES	c1cocc1C2CC3(C(=O)O2)C4c5c(coc5CC3C)CCC4
Canonical_SMILES	C[C@@H]1Cc2occ3c2[C@@H]([C@]21C[C@H](OC2=O)c1cocc1)CCC3
InChI	1/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3
InChI_3D	1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1
AuxInfo	1/0/N:19,12,10,13,1,2,11,14,3,4,17,5,6,15,8,16,7,9,18,20,21,22,23/rA:43cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s6;d7;;s6;s8;s10;s12;;s7s13;s5s14;s11;s9s14s15s17;s17;d9;s2s3;s4s8;s9s16;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;/rC:;-.3065,.9518,0;1.3133,.9518,0;6.1126,-2.8175,0;1.0015,0,0;5.6136,-1.9509,0;4.6352,-2.1577,0;4.5295,-3.152,0;3.1977,-.6425,0;5.9238,-1.0002,0;3.6155,-3.5577,0;5.2555,-.2563,0;4.2772,-.463,0;1.9939,-1.7238,0;3.967,-1.4137,0;1.5883,-.8097,0;2.8072,-2.9689,0;2.9886,-1.6204,0;2.3677,-3.8672,0;4.1117,-.2369,0;.5008,1.5426,0;5.4425,-3.5599,0;2.3323,-.1415,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;6.6098,-2.8704,0;6.365,-1.2355,0;6.2321,-.6066,0;3.2554,-3.9046,0;3.8946,-3.9725,0;5.6799,.0082,0;5.0688,.2075,0;4.2603,.0367,0;3.7821,-.3928,0;1.5182,-1.8777,0;2.0973,-2.213,0;3.8119,-1.889,0;1.155,-1.0592,0;2.3267,-2.8305,0;1.9186,-3.6475,0;2.8168,-4.0869,0;2.148,-4.3163,0;
Duplicates	ChEBI6990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6990.sdf