CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189164_s0 (103416)

Formula C₁₇H₁₃NO₅

MW 311.29

InChIKey ICEYEDNGFRDFOR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.622

PSA 94.91

MR 84.6168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.6523

PM7_Total_Energy_ev -3925.87001

PM7_Electronic_Energy_ev -28009.56596

PM7_Dipole_Debye 4.45846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 302.18

PM7_COSMO_Volue_cubic_ang 349.25

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.748979382780083

OPENEYE_Name (2~{S})-2-(1,3-dioxoisoindolin-2-yl)-3-(4-hydroxyphenyl)propanoic acid

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(C(=O)O)Cc3ccc(cc3)O

Canonical_SMILES OC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)O

InChI 1/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/f/h22H

InChI_3D 1S/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,11,12,9,10,17,13,14,15,18,22,19,20,21,23/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)(22,23)/F:1,2,3,4,5,6,7,8,16,11,12,9,10,17,13,14,15,18,22,19,20,23,21/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/rA:36cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;;s11;s15s16;s13s14s17;d13;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s22;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.2832,1.3641,0;7.2833,-.3709,0;8.2884,1.3642,0;8.2885,-.3708,0;1.736,0,0;1.736,-1.0071,0;6.7857,.4966,0;8.7961,.4967,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-1.5035,0;5.0357,.4965,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-2.0035,0;9.7961,.4968,0;5.9019,-2.0034,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0325,1.7968,0;7.0327,-.8035,0;8.5371,1.798,0;8.5372,-.8045,0;4.5357,.4965,0;5.0357,.9965,0;5.5358,-.5035,0;10.0461,.9298,0;5.9019,-2.5034,0;

Duplicates ChEBI189164_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189164_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189164_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189164_s0.sdf

Formula	C₁₇H₁₃NO₅
MW	311.29
InChIKey	ICEYEDNGFRDFOR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.622
PSA	94.91
MR	84.6168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.6523
PM7_Total_Energy_ev	-3925.87001
PM7_Electronic_Energy_ev	-28009.56596
PM7_Dipole_Debye	4.45846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	302.18
PM7_COSMO_Volue_cubic_ang	349.25
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.748979382780083
OPENEYE_Name	(2~{S})-2-(1,3-dioxoisoindolin-2-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(C(=O)O)Cc3ccc(cc3)O
Canonical_SMILES	OC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)O
InChI	1/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/f/h22H
InChI_3D	1S/C17H13NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h1-8,14,19H,9H2,(H,22,23)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,11,12,9,10,17,13,14,15,18,22,19,20,21,23/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)(22,23)/F:1,2,3,4,5,6,7,8,16,11,12,9,10,17,13,14,15,18,22,19,20,23,21/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(20,21)/rA:36cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;;s11;s15s16;s13s14s17;d13;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s22;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.2832,1.3641,0;7.2833,-.3709,0;8.2884,1.3642,0;8.2885,-.3708,0;1.736,0,0;1.736,-1.0071,0;6.7857,.4966,0;8.7961,.4967,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-1.5035,0;5.0357,.4965,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-2.0035,0;9.7961,.4968,0;5.9019,-2.0034,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0325,1.7968,0;7.0327,-.8035,0;8.5371,1.798,0;8.5372,-.8045,0;4.5357,.4965,0;5.0357,.9965,0;5.5358,-.5035,0;10.0461,.9298,0;5.9019,-2.5034,0;
Duplicates	ChEBI189164_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189164_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189164_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189164_s0.sdf