CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31164 (9162)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey RYWSYCQQUDFMAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.9988

PSA 52.6

MR 71.912

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.12015

PM7_Total_Energy_ev -3212.67396

PM7_Electronic_Energy_ev -21208.60137

PM7_Dipole_Debye 2.63307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 279.94

PM7_COSMO_Volue_cubic_ang 308.14

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 2.9019734720416124

OPENEYE_Name (4-acetoxy-3-methyl-1-naphthyl) acetate

SMILES c1ccc2c(c1)c(cc(c2OC(=O)C)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1cc(C)c(c2c1cccc2)OC(=O)C

InChI 1/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3

InChI_3D 1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,8,11,12,6,7,9,10,16,17,18,19/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;;;s8;s11;s12;d11;d12;s9s11;s10s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4696,-1.999,0;1.7292,3.7601,0;4.3394,1.5081,0;3.4695,-2.999,0;1.7265,4.7601,0;4.3357,-1.4991,0;.8645,3.2578,0;2.6037,-1.4989,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.9695,-2.9991,0;2.9695,-2.9989,0;3.4695,-3.499,0;1.2265,4.7587,0;2.2265,4.7614,0;1.7252,5.2601,0;

Duplicates ChEBI31164

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31164.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	RYWSYCQQUDFMAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.9988
PSA	52.6
MR	71.912
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.12015
PM7_Total_Energy_ev	-3212.67396
PM7_Electronic_Energy_ev	-21208.60137
PM7_Dipole_Debye	2.63307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	279.94
PM7_COSMO_Volue_cubic_ang	308.14
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	2.9019734720416124
OPENEYE_Name	(4-acetoxy-3-methyl-1-naphthyl) acetate
SMILES	c1ccc2c(c1)c(cc(c2OC(=O)C)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1cc(C)c(c2c1cccc2)OC(=O)C
InChI	1/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
InChI_3D	1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,8,11,12,6,7,9,10,16,17,18,19/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;;;s8;s11;s12;d11;d12;s9s11;s10s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4696,-1.999,0;1.7292,3.7601,0;4.3394,1.5081,0;3.4695,-2.999,0;1.7265,4.7601,0;4.3357,-1.4991,0;.8645,3.2578,0;2.6037,-1.4989,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.9695,-2.9991,0;2.9695,-2.9989,0;3.4695,-3.499,0;1.2265,4.7587,0;2.2265,4.7614,0;1.7252,5.2601,0;
Duplicates	ChEBI31164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31164.sdf