CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193295_s0 (106658)

Formula C₁₇H₂₀O₅

MW 304.34

InChIKey KYRSACLEUUQSOJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.7067

PSA 86.99

MR 85.1293

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.56749

PM7_Total_Energy_ev -3834.51937

PM7_Electronic_Energy_ev -27795.57192

PM7_Dipole_Debye 2.45973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 330.14

PM7_COSMO_Volue_cubic_ang 371.58

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.909213530175211

OPENEYE_Name (2~{S})-6,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-5-carboxylic acid

SMILES c1c(c(c2c(c1O)OC(C=C2)(C)CCC=C(C)C)C(=O)O)O

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)c(O)cc(c2C(=O)O)O)C

InChI 1/C17H20O5/c1-10(2)5-4-7-17(3)8-6-11-14(16(20)21)12(18)9-13(19)15(11)22-17/h5-6,8-9,18-19H,4,7H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H20O5/c1-10(2)5-4-7-17(3)8-6-11-14(16(20)21)12(18)9-13(19)15(11)22-17/h5-6,8-9,18-19H,4,7H2,1-3H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:13,14,15,16,9,7,17,8,1,11,2,5,6,3,4,10,12,20,21,18,22,19/E:(1,2)(20,21)/F:13,14,15,16,9,7,17,8,1,11,2,5,6,3,4,10,12,20,21,22,18,19/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s2;d7;;s3;d9;s8;s11;s11;s12;s9;s12s16;d10;s4s12;s5;s6;s10;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;s22;/rC:0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;.8675,-1.4978,0;7.0751,1.2414,0;3.4774,1.0034,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6462,0;5.4463,.6522,0;4.4619,.8278,0;.0012,-1.9973,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;1.7332,-1.9983,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.6009,.0064,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;.4345,2.7636,0;1.733,-2.4983,0;

Duplicates ChEBI193295_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193295_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193295_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193295_s0.sdf

Formula	C₁₇H₂₀O₅
MW	304.34
InChIKey	KYRSACLEUUQSOJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.7067
PSA	86.99
MR	85.1293
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.56749
PM7_Total_Energy_ev	-3834.51937
PM7_Electronic_Energy_ev	-27795.57192
PM7_Dipole_Debye	2.45973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	330.14
PM7_COSMO_Volue_cubic_ang	371.58
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.909213530175211
OPENEYE_Name	(2~{S})-6,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromene-5-carboxylic acid
SMILES	c1c(c(c2c(c1O)OC(C=C2)(C)CCC=C(C)C)C(=O)O)O
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)c(O)cc(c2C(=O)O)O)C
InChI	1/C17H20O5/c1-10(2)5-4-7-17(3)8-6-11-14(16(20)21)12(18)9-13(19)15(11)22-17/h5-6,8-9,18-19H,4,7H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H20O5/c1-10(2)5-4-7-17(3)8-6-11-14(16(20)21)12(18)9-13(19)15(11)22-17/h5-6,8-9,18-19H,4,7H2,1-3H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:13,14,15,16,9,7,17,8,1,11,2,5,6,3,4,10,12,20,21,18,22,19/E:(1,2)(20,21)/F:13,14,15,16,9,7,17,8,1,11,2,5,6,3,4,10,12,20,21,22,18,19/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s2;d7;;s3;d9;s8;s11;s11;s12;s9;s12s16;d10;s4s12;s5;s6;s10;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;s22;/rC:0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;.8675,-1.4978,0;7.0751,1.2414,0;3.4774,1.0034,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6462,0;5.4463,.6522,0;4.4619,.8278,0;.0012,-1.9973,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;1.7332,-1.9983,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.6009,.0064,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;.4345,2.7636,0;1.733,-2.4983,0;
Duplicates	ChEBI193295_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193295_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193295_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193295_s0.sdf