CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5776_s0 (2491)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey DGKDFNDHPXVXHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

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 1.79

logP 2.552

PSA 66.76

MR 69.1065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.3033

PM7_Total_Energy_ev -3185.48579

PM7_Electronic_Energy_ev -20184.31388

PM7_Dipole_Debye 4.46775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 265.67

PM7_COSMO_Volue_cubic_ang 288.06

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 3.087415452653486

OPENEYE_Name (3~{S})-8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one

SMILES c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1OC(=O)c2c(C1)cccc2O

InChI 1/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2

InChI_3D 1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,5,3,4,6,7,14,9,10,11,12,15,8,13,18,19,16,17/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s8;s10;s9s14;d13;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/rC:;.868,-.4978,0;4.8027,1.1078,0;5.1002,-.6015,0;0,1.0057,0;5.793,1.2802,0;6.0905,-.4291,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;6.4419,.5126,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6051,2.5109,0;3.4774,1.0034,0;7.4271,.6841,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;4.4816,1.4911,0;4.9274,-1.0707,0;-.4338,1.2544,0;5.9637,1.7502,0;6.4099,-.8138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.5992,1.1535,0;.4345,2.7636,0;

Duplicates ChEBI5776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5776_s0.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	DGKDFNDHPXVXHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
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	1.79
logP	2.552
PSA	66.76
MR	69.1065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.3033
PM7_Total_Energy_ev	-3185.48579
PM7_Electronic_Energy_ev	-20184.31388
PM7_Dipole_Debye	4.46775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	265.67
PM7_COSMO_Volue_cubic_ang	288.06
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	3.087415452653486
OPENEYE_Name	(3~{S})-8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC(C2)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1OC(=O)c2c(C1)cccc2O
InChI	1/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2
InChI_3D	1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,5,3,4,6,7,14,9,10,11,12,15,8,13,18,19,16,17/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s8;s10;s9s14;d13;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/rC:;.868,-.4978,0;4.8027,1.1078,0;5.1002,-.6015,0;0,1.0057,0;5.793,1.2802,0;6.0905,-.4291,0;1.7374,1.0057,0;4.4613,.1679,0;1.736,-.0012,0;6.4419,.5126,0;.868,1.5138,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6051,2.5109,0;3.4774,1.0034,0;7.4271,.6841,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;4.4816,1.4911,0;4.9274,-1.0707,0;-.4338,1.2544,0;5.9637,1.7502,0;6.4099,-.8138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;7.5992,1.1535,0;.4345,2.7636,0;
Duplicates	ChEBI5776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5776_s0.sdf