CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191957_s0 (105665)

Formula C₁₃H₁₂O₃

MW 216.24

InChIKey XNGLJXULNXDTSD-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 4

Unbranched_Chain 1

Chiral_Centers 1

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 1.64

logP 2.7335

PSA 57.53

MR 62.3228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.10516

PM7_Total_Energy_ev -2644.81647

PM7_Electronic_Energy_ev -15848.82714

PM7_Dipole_Debye 1.35658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 237.07

PM7_COSMO_Volue_cubic_ang 257.05

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.1035144181256435

OPENEYE_Name (2~{R})-2-(6-hydroxy-1-naphthyl)propanoic acid

SMILES c1cc2cc(ccc2c(c1)C(C(=O)O)C)O

Canonical_SMILES OC(=O)[C@@H](c1cccc2c1ccc(c2)O)C

InChI 1/C13H12O3/c1-8(13(15)16)11-4-2-3-9-7-10(14)5-6-12(9)11/h2-8,14H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H12O3/c1-8(13(15)16)11-4-2-3-9-7-10(14)5-6-12(9)11/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1

AuxInfo 1/1/N:12,1,2,4,5,3,6,13,7,10,9,8,11,15,14,16/E:(15,16)/F:12,1,2,4,5,3,6,13,7,10,9,8,11,15,16,14/rA:28cCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s9s11s12;d11;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s15;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;.867,-3.2478,0;-.1327,-2.2475,0;.8673,-2.2478,0;.0008,-3.7475,0;4.3394,1.5081,0;1.7329,-3.7481,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-.1325,-1.7475,0;-.1328,-2.7475,0;-.6327,-2.2473,0;1.3673,-2.248,0;4.3393,2.0081,0;1.7327,-4.2481,0;

Duplicates ChEBI191957_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191957_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191957_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191957_s0.sdf

Formula	C₁₃H₁₂O₃
MW	216.24
InChIKey	XNGLJXULNXDTSD-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	4
Unbranched_Chain	1
Chiral_Centers	1
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	1.64
logP	2.7335
PSA	57.53
MR	62.3228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.10516
PM7_Total_Energy_ev	-2644.81647
PM7_Electronic_Energy_ev	-15848.82714
PM7_Dipole_Debye	1.35658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	237.07
PM7_COSMO_Volue_cubic_ang	257.05
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.1035144181256435
OPENEYE_Name	(2~{R})-2-(6-hydroxy-1-naphthyl)propanoic acid
SMILES	c1cc2cc(ccc2c(c1)C(C(=O)O)C)O
Canonical_SMILES	OC(=O)[C@@H](c1cccc2c1ccc(c2)O)C
InChI	1/C13H12O3/c1-8(13(15)16)11-4-2-3-9-7-10(14)5-6-12(9)11/h2-8,14H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H12O3/c1-8(13(15)16)11-4-2-3-9-7-10(14)5-6-12(9)11/h2-8,14H,1H3,(H,15,16)/t8-/m1/s1
AuxInfo	1/1/N:12,1,2,4,5,3,6,13,7,10,9,8,11,15,14,16/E:(15,16)/F:12,1,2,4,5,3,6,13,7,10,9,8,11,15,16,14/rA:28cCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s9s11s12;d11;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s15;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;.867,-3.2478,0;-.1327,-2.2475,0;.8673,-2.2478,0;.0008,-3.7475,0;4.3394,1.5081,0;1.7329,-3.7481,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-.1325,-1.7475,0;-.1328,-2.7475,0;-.6327,-2.2473,0;1.3673,-2.248,0;4.3393,2.0081,0;1.7327,-4.2481,0;
Duplicates	ChEBI191957_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191957_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191957_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191957_s0.sdf