CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187362_p7 (2529267)

Formula C₈H₉NO₃

MW 167.16

InChIKey JCVYLLQJZGBJEI-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP 0.2034

PSA 78.08

MR 43.3579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.68233

PM7_Total_Energy_ev -2173.7251

PM7_Electronic_Energy_ev -11232.46949

PM7_Dipole_Debye 11.28391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 189.35

PM7_COSMO_Volue_cubic_ang 195.81

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.644491525423729

OPENEYE_Name 2-[(~{R})-azaniumyl(2-furyl)methyl]prop-2-enoate

SMILES c1cc(oc1)C(C(=C)C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)C(=C)[C@H](c1ccco1)[NH3+]

InChI 1/C8H9NO3/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-4,7H,1,9H2,(H,10,11)/f/h9H

InChI_3D 1S/C8H9NO3/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-4,7H,1,9H2,(H,10,11)/p+1/t7-/m1/s1

AuxInfo 1/1/N:5,1,2,3,6,4,8,7,9,10,12,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCCCN+OOO-HHHHHHHHH/rB:s1;d1;d2;;d5;s6;s4s6;s8;d7;s3s4;s7;s1;s2;s3;s5;s5;s8;s9;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9585,.897,0;3.2163,1.5672,0;3.4256,2.545,0;2.2648,1.2595,0;1.9571,2.211,0;2.6834,3.2152,0;.5008,1.5426,0;4.377,2.8527,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.8538,.4081,0;4.4342,1.0508,0;2.4186,.7837,0;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;

Duplicates CHEMBL5187362_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187362_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187362_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187362_p7.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	JCVYLLQJZGBJEI-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	0.2034
PSA	78.08
MR	43.3579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.68233
PM7_Total_Energy_ev	-2173.7251
PM7_Electronic_Energy_ev	-11232.46949
PM7_Dipole_Debye	11.28391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	189.35
PM7_COSMO_Volue_cubic_ang	195.81
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.644491525423729
OPENEYE_Name	2-[(~{R})-azaniumyl(2-furyl)methyl]prop-2-enoate
SMILES	c1cc(oc1)C(C(=C)C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)C(=C)[C@H](c1ccco1)[NH3+]
InChI	1/C8H9NO3/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-4,7H,1,9H2,(H,10,11)/f/h9H
InChI_3D	1S/C8H9NO3/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-4,7H,1,9H2,(H,10,11)/p+1/t7-/m1/s1
AuxInfo	1/1/N:5,1,2,3,6,4,8,7,9,10,12,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCCCN+OOO-HHHHHHHHH/rB:s1;d1;d2;;d5;s6;s4s6;s8;d7;s3s4;s7;s1;s2;s3;s5;s5;s8;s9;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9585,.897,0;3.2163,1.5672,0;3.4256,2.545,0;2.2648,1.2595,0;1.9571,2.211,0;2.6834,3.2152,0;.5008,1.5426,0;4.377,2.8527,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.8538,.4081,0;4.4342,1.0508,0;2.4186,.7837,0;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;
Duplicates	CHEMBL5187362_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187362_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187362_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187362_p7.sdf