CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181705_s0_t1 (97152)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey ABKKDPKUULMXKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

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 1.13

logP 1.8599

PSA 76.74

MR 69.9028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.14557

PM7_Total_Energy_ev -3560.69438

PM7_Electronic_Energy_ev -25944.45976

PM7_Dipole_Debye 7.4394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 268.85

PM7_COSMO_Volue_cubic_ang 325.58

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 9.446

PM7_Global_Hardness_ev 4.723

PM7_Global_Softness_ev 0.21172983273343213

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -1.18075

PM7_Electrophilicity_ev 2.640274825322888

OPENEYE_Name (1~{S},4~{a}~{R},5~{S},6~{S},8~{a}~{S})-1-(3-furyl)-6-hydroxy-5,8~{a}-dimethyl-1,4~{a},5,6,7,8-hexahydroisochromene-3,4-dione

SMILES c1cocc1C2C3(C(C(C(CC3)O)C)C(=O)C(=O)O2)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@H]([C@@H]1C)C(=O)C(=O)O[C@@H]2c1cocc1)C

InChI 1/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-8,10-11,13,16H,3,5H2,1-2H3

InChI_3D 1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-8,10-11,13,16H,3,5H2,1-2H3/t8-,10+,11+,13-,15+/m1/s1

AuxInfo 1/0/N:14,15,8,1,9,2,3,6,4,12,5,11,10,7,13,20,19,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;s8;s4;s5s7;s6s8;s5s9s10;s6;s13;d7;s2s3;s7s10;d11;s12;s1;s2;s3;s5;s6;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;s20;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;;1.7374,1.0057,0;1.5095,-1.2649,0;.8697,.5086,0;4.3408,-.5059,0;4.6243,3.1355,0;3.4774,1.0034,0;2.5998,-1.5032,0;-.5954,-1.6456,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;2.1694,.2482,0;.5468,-.881,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;-.4925,.0863,0;1.8931,-.9442,0;1.126,-1.5857,0;1.8303,-1.6485,0;1.1183,.0748,0;.6212,.9424,0;.4359,.26,0;-1.0876,-1.7334,0;

Duplicates ChEBI181705_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t1.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	ABKKDPKUULMXKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
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	1.13
logP	1.8599
PSA	76.74
MR	69.9028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.14557
PM7_Total_Energy_ev	-3560.69438
PM7_Electronic_Energy_ev	-25944.45976
PM7_Dipole_Debye	7.4394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	268.85
PM7_COSMO_Volue_cubic_ang	325.58
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	9.446
PM7_Global_Hardness_ev	4.723
PM7_Global_Softness_ev	0.21172983273343213
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-1.18075
PM7_Electrophilicity_ev	2.640274825322888
OPENEYE_Name	(1~{S},4~{a}~{R},5~{S},6~{S},8~{a}~{S})-1-(3-furyl)-6-hydroxy-5,8~{a}-dimethyl-1,4~{a},5,6,7,8-hexahydroisochromene-3,4-dione
SMILES	c1cocc1C2C3(C(C(C(CC3)O)C)C(=O)C(=O)O2)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H]([C@@H]1C)C(=O)C(=O)O[C@@H]2c1cocc1)C
InChI	1/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-8,10-11,13,16H,3,5H2,1-2H3
InChI_3D	1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-8,10-11,13,16H,3,5H2,1-2H3/t8-,10+,11+,13-,15+/m1/s1
AuxInfo	1/0/N:14,15,8,1,9,2,3,6,4,12,5,11,10,7,13,20,19,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;s8;s4;s5s7;s6s8;s5s9s10;s6;s13;d7;s2s3;s7s10;d11;s12;s1;s2;s3;s5;s6;s8;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;s20;/rC:3.0064,3.248,0;3.8557,3.7758,0;4.2478,2.2041,0;3.2488,2.2763,0;1.736,-.0012,0;.868,-.4978,0;3.4761,-.0036,0;0,1.0057,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;;1.7374,1.0057,0;1.5095,-1.2649,0;.8697,.5086,0;4.3408,-.5059,0;4.6243,3.1355,0;3.4774,1.0034,0;2.5998,-1.5032,0;-.5954,-1.6456,0;2.543,3.4358,0;3.8902,4.2746,0;4.5122,1.7798,0;2.1694,.2482,0;.5468,-.881,0;-.4922,.9179,0;-.1729,1.4749,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;-.4925,.0863,0;1.8931,-.9442,0;1.126,-1.5857,0;1.8303,-1.6485,0;1.1183,.0748,0;.6212,.9424,0;.4359,.26,0;-1.0876,-1.7334,0;
Duplicates	ChEBI181705_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181705_s0_t1.sdf