CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34529 (11039)

Formula C₁₃H₁₂O₃

MW 216.24

InChIKey NHGXZNWPADXVOA-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.5626

PSA 57.53

MR 62.3228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.41309

PM7_Total_Energy_ev -2645.04583

PM7_Electronic_Energy_ev -15134.21249

PM7_Dipole_Debye 1.6237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 246.22

PM7_COSMO_Volue_cubic_ang 258.74

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.0585344949300475

OPENEYE_Name 3-(6-hydroxy-2-naphthyl)propanoic acid

SMILES c1cc(cc2c1cc(cc2)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1ccc2c(c1)ccc(c2)O

InChI 1/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)

AuxInfo 1/1/N:3,12,1,2,4,13,5,6,9,7,8,10,11,15,14,16/E:(15,16)/F:3,12,1,2,4,13,5,6,9,7,8,10,11,15,16,14/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;s9;s11s12;d11;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s16;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-3.4627,-1.0049,0;4.3394,1.5081,0;-2.5945,-2.5037,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5698,0;-1.48,-1.4351,0;4.3393,2.0081,0;-3.0272,-2.7543,0;

Duplicates ChEBI34529

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34529.sdf

Formula	C₁₃H₁₂O₃
MW	216.24
InChIKey	NHGXZNWPADXVOA-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.5626
PSA	57.53
MR	62.3228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.41309
PM7_Total_Energy_ev	-2645.04583
PM7_Electronic_Energy_ev	-15134.21249
PM7_Dipole_Debye	1.6237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	246.22
PM7_COSMO_Volue_cubic_ang	258.74
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.0585344949300475
OPENEYE_Name	3-(6-hydroxy-2-naphthyl)propanoic acid
SMILES	c1cc(cc2c1cc(cc2)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1ccc2c(c1)ccc(c2)O
InChI	1/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)
AuxInfo	1/1/N:3,12,1,2,4,13,5,6,9,7,8,10,11,15,14,16/E:(15,16)/F:3,12,1,2,4,13,5,6,9,7,8,10,11,15,16,14/rA:28nCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;s9;s11s12;d11;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s16;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;-3.4627,-1.0049,0;4.3394,1.5081,0;-2.5945,-2.5037,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5698,0;-1.48,-1.4351,0;4.3393,2.0081,0;-3.0272,-2.7543,0;
Duplicates	ChEBI34529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34529.sdf