CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5096 (2147)

Formula C₁₃H₁₆O₃

MW 220.27

InChIKey UCEGSXPHVOXHBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.2595

PSA 46.53

MR 61.7223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.3232

PM7_Total_Energy_ev -2698.87481

PM7_Electronic_Energy_ev -17203.30869

PM7_Dipole_Debye 3.98831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 251.1

PM7_COSMO_Volue_cubic_ang 270.09

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.526965807045821

OPENEYE_Name (2~{R},4~{S})-4-hydroxy-6-methoxy-2,7-dimethyl-tetralin-1-one

SMILES c1c2c(cc(c1C)OC)C(CC(C2=O)C)O

Canonical_SMILES COc1cc2[C@@H](O)C[C@H](C(=O)c2cc1C)C

InChI 1/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3

InChI_3D 1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3/t8-,11+/m1/s1

AuxInfo 1/0/N:11,12,13,1,8,2,5,10,4,3,9,6,7,15,14,16/rA:32cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4s8;s7s8;s5;s10;;d7;s9;s6s13;s1;s2;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:.8679,-1.5035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;;2.6038,-1.5046,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;-.8653,-1.5069,0;4.0724,-2.6483,0;-.8704,1.4975,0;2.6037,-2.5046,0;1.9555,1.2703,0;-.8675,.4975,0;.8677,-2.0035,0;.8679,1.0078,0;3.6445,.472,0;3.966,-.0843,0;2.922,.8902,0;3.9672,-.9165,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.2431,-3.1183,0;-.3704,1.4989,0;-1.3704,1.496,0;-.8718,1.9975,0;2.1247,1.7408,0;

Duplicates ChEBI5096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5096.sdf

Formula	C₁₃H₁₆O₃
MW	220.27
InChIKey	UCEGSXPHVOXHBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.2595
PSA	46.53
MR	61.7223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.3232
PM7_Total_Energy_ev	-2698.87481
PM7_Electronic_Energy_ev	-17203.30869
PM7_Dipole_Debye	3.98831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	251.1
PM7_COSMO_Volue_cubic_ang	270.09
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.526965807045821
OPENEYE_Name	(2~{R},4~{S})-4-hydroxy-6-methoxy-2,7-dimethyl-tetralin-1-one
SMILES	c1c2c(cc(c1C)OC)C(CC(C2=O)C)O
Canonical_SMILES	COc1cc2[C@@H](O)C[C@H](C(=O)c2cc1C)C
InChI	1/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3
InChI_3D	1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3/t8-,11+/m1/s1
AuxInfo	1/0/N:11,12,13,1,8,2,5,10,4,3,9,6,7,15,14,16/rA:32cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4s8;s7s8;s5;s10;;d7;s9;s6s13;s1;s2;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:.8679,-1.5035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;;2.6038,-1.5046,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;-.8653,-1.5069,0;4.0724,-2.6483,0;-.8704,1.4975,0;2.6037,-2.5046,0;1.9555,1.2703,0;-.8675,.4975,0;.8677,-2.0035,0;.8679,1.0078,0;3.6445,.472,0;3.966,-.0843,0;2.922,.8902,0;3.9672,-.9165,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.2431,-3.1183,0;-.3704,1.4989,0;-1.3704,1.496,0;-.8718,1.9975,0;2.1247,1.7408,0;
Duplicates	ChEBI5096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5096.sdf