CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34883_s0 (11322)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey PYGFLAQSMTXFMU-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.5578

PSA 74.6

MR 71.6856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.01783

PM7_Total_Energy_ev -3213.30627

PM7_Electronic_Energy_ev -20584.80461

PM7_Dipole_Debye 1.11004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 277.74

PM7_COSMO_Volue_cubic_ang 306.74

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 2.800905204928338

OPENEYE_Name (2~{R})-2-(2-naphthylmethyl)butanedioic acid

SMILES c1ccc2cc(ccc2c1)CC(C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)C[C@H](C(=O)O)Cc1ccc2c(c1)cccc2

InChI 1/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,13,14,10,8,9,15,11,12,16,18,17,19/E:(16,17)(18,19)/F:1,2,3,4,6,5,7,13,14,10,8,9,15,11,12,18,16,19,17/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11;s12s13s14;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s18;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.9371,3.0088,0;5.7055,1.1425,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;7.8032,2.5091,0;5.2057,.2763,0;6.9368,4.0088,0;6.7055,1.1427,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.5895,1.0752,0;6.3213,2.0757,0;5.8211,2.9415,0;4.9552,2.4413,0;7.3697,4.259,0;6.9556,.7098,0;

Duplicates ChEBI34883_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34883_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34883_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34883_s0.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	PYGFLAQSMTXFMU-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.5578
PSA	74.6
MR	71.6856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.01783
PM7_Total_Energy_ev	-3213.30627
PM7_Electronic_Energy_ev	-20584.80461
PM7_Dipole_Debye	1.11004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	277.74
PM7_COSMO_Volue_cubic_ang	306.74
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	2.800905204928338
OPENEYE_Name	(2~{R})-2-(2-naphthylmethyl)butanedioic acid
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@H](C(=O)O)Cc1ccc2c(c1)cccc2
InChI	1/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,13,14,10,8,9,15,11,12,16,18,17,19/E:(16,17)(18,19)/F:1,2,3,4,6,5,7,13,14,10,8,9,15,11,12,18,16,19,17/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11;s12s13s14;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s18;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.9371,3.0088,0;5.7055,1.1425,0;4.3394,1.5081,0;6.0712,2.5086,0;5.2053,2.0084,0;7.8032,2.5091,0;5.2057,.2763,0;6.9368,4.0088,0;6.7055,1.1427,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.0893,1.9411,0;4.5895,1.0752,0;6.3213,2.0757,0;5.8211,2.9415,0;4.9552,2.4413,0;7.3697,4.259,0;6.9556,.7098,0;
Duplicates	ChEBI34883_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34883_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34883_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34883_s0.sdf