CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01971_t0 (2216)

Formula C₆H₆N₂O₂

MW 138.13

InChIKey LOIYMIARKYCTBW-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 0.5075

PSA 65.98

MR 35.2575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.36648

PM7_Total_Energy_ev -1780.23363

PM7_Electronic_Energy_ev -7699.75462

PM7_Dipole_Debye 5.6941

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 167.05

PM7_COSMO_Volue_cubic_ang 156.91

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.978616074459658

OPENEYE_Name (~{E})-3-(1~{H}-imidazol-4-yl)prop-2-enoic acid

SMILES c1c(nc[nH]1)C=CC(=O)O

Canonical_SMILES OC(=O)/C=C/c1c[nH]cn1

InChI 1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

AuxInfo 1/1/N:4,5,1,2,3,6,8,7,9,10/E:(9,10)/F:4,5,1,2,3,6,8,7,10,9/rA:16nCCCCCCNNOOHHHHHH/rB:;d1;s3;w4;s5;d2s3;s1s2;d6;s6;s1;s2;s4;s5;s8;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;.1232,-2.6742,0;-.4657,-3.4825,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-.4756,.1543,0;2.0953,.1539,0;-.7795,-1.7072,0;.6204,-2.7271,0;.8064,1.0907,0;-.3546,-4.8007,0;

Duplicates DB01971_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01971_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01971_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01971_t0.sdf

Formula	C₆H₆N₂O₂
MW	138.13
InChIKey	LOIYMIARKYCTBW-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	0.5075
PSA	65.98
MR	35.2575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.36648
PM7_Total_Energy_ev	-1780.23363
PM7_Electronic_Energy_ev	-7699.75462
PM7_Dipole_Debye	5.6941
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	167.05
PM7_COSMO_Volue_cubic_ang	156.91
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.978616074459658
OPENEYE_Name	(~{E})-3-(1~{H}-imidazol-4-yl)prop-2-enoic acid
SMILES	c1c(nc[nH]1)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1c[nH]cn1
InChI	1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
AuxInfo	1/1/N:4,5,1,2,3,6,8,7,9,10/E:(9,10)/F:4,5,1,2,3,6,8,7,10,9/rA:16nCCCCCCNNOOHHHHHH/rB:;d1;s3;w4;s5;d2s3;s1s2;d6;s6;s1;s2;s4;s5;s8;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;.1232,-2.6742,0;-.4657,-3.4825,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-.4756,.1543,0;2.0953,.1539,0;-.7795,-1.7072,0;.6204,-2.7271,0;.8064,1.0907,0;-.3546,-4.8007,0;
Duplicates	DB01971_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01971_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01971_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01971_t0.sdf