CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16368 (5591)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey DHLPMLVSBRRUGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.1992

PSA 66.76

MR 49.4265

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.48642

PM7_Total_Energy_ev -2544.99033

PM7_Electronic_Energy_ev -14061.17439

PM7_Dipole_Debye 6.46295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 206.08

PM7_COSMO_Volue_cubic_ang 213.35

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 3.0165312120543106

OPENEYE_Name (3~{R})-6,8-dihydroxy-3-methyl-isochroman-1-one

SMILES c1c2c(c(cc1O)O)C(=O)OC(C2)C

Canonical_SMILES C[C@H]1OC(=O)c2c(C1)cc(cc2O)O

InChI 1/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3

InChI_3D 1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1

AuxInfo 1/0/N:10,8,1,2,9,4,5,6,3,7,13,14,11,12/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s8;s9;d7;s7s9;s5;s6;s1;s2;s8;s8;s9;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-.8646,-1.0013,0;.4345,2.7636,0;

Duplicates ChEBI16368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16368.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	DHLPMLVSBRRUGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.1992
PSA	66.76
MR	49.4265
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.48642
PM7_Total_Energy_ev	-2544.99033
PM7_Electronic_Energy_ev	-14061.17439
PM7_Dipole_Debye	6.46295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	206.08
PM7_COSMO_Volue_cubic_ang	213.35
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	3.0165312120543106
OPENEYE_Name	(3~{R})-6,8-dihydroxy-3-methyl-isochroman-1-one
SMILES	c1c2c(c(cc1O)O)C(=O)OC(C2)C
Canonical_SMILES	C[C@H]1OC(=O)c2c(C1)cc(cc2O)O
InChI	1/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3
InChI_3D	1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1
AuxInfo	1/0/N:10,8,1,2,9,4,5,6,3,7,13,14,11,12/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s8;s9;d7;s7s9;s5;s6;s1;s2;s8;s8;s9;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-.8646,-1.0013,0;.4345,2.7636,0;
Duplicates	ChEBI16368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16368.sdf