CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1458 (350)

Formula C₁₂H₁₂O₃

MW 204.22

InChIKey XLFDJKJEYMKLJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.7036

PSA 46.53

MR 57.3355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.0379

PM7_Total_Energy_ev -2521.28841

PM7_Electronic_Energy_ev -14527.96353

PM7_Dipole_Debye 4.45506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 235.44

PM7_COSMO_Volue_cubic_ang 240.67

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.546127304005898

OPENEYE_Name (3~{Z})-3-butylidene-7-hydroxy-isobenzofuran-1-one

SMILES c1cc2c(c(c1)O)C(=O)OC2=CCCC

Canonical_SMILES CCC/C=C/1OC(=O)c2c1cccc2O

InChI 1/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3

InChI_3D 1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-

AuxInfo 1/0/N:10,12,11,1,2,3,9,4,6,7,5,8,15,13,14/rA:27nCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;w7;;s9;s10s11;d8;s7s8;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;.9955,3.4916,0;2.3337,2.0052,0;1.6646,2.7484,0;3.0028,-2.2695,0;3.2858,-.5036,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.4919,1.366,0;1.3671,3.8261,0;.624,3.157,0;.661,3.8631,0;1.9622,1.6707,0;2.7053,2.3398,0;1.2931,2.4138,0;2.0362,3.0829,0;1.3003,-2.7539,0;

Duplicates ChEBI1458

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1458.sdf

Formula	C₁₂H₁₂O₃
MW	204.22
InChIKey	XLFDJKJEYMKLJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.7036
PSA	46.53
MR	57.3355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.0379
PM7_Total_Energy_ev	-2521.28841
PM7_Electronic_Energy_ev	-14527.96353
PM7_Dipole_Debye	4.45506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	235.44
PM7_COSMO_Volue_cubic_ang	240.67
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.546127304005898
OPENEYE_Name	(3~{Z})-3-butylidene-7-hydroxy-isobenzofuran-1-one
SMILES	c1cc2c(c(c1)O)C(=O)OC2=CCCC
Canonical_SMILES	CCC/C=C/1OC(=O)c2c1cccc2O
InChI	1/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3
InChI_3D	1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-
AuxInfo	1/0/N:10,12,11,1,2,3,9,4,6,7,5,8,15,13,14/rA:27nCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;w7;;s9;s10s11;d8;s7s8;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;.9955,3.4916,0;2.3337,2.0052,0;1.6646,2.7484,0;3.0028,-2.2695,0;3.2858,-.5036,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.4919,1.366,0;1.3671,3.8261,0;.624,3.157,0;.661,3.8631,0;1.9622,1.6707,0;2.7053,2.3398,0;1.2931,2.4138,0;2.0362,3.0829,0;1.3003,-2.7539,0;
Duplicates	ChEBI1458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1458.sdf