CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38801 (12484)

Formula C₈H₈N₂O₂

MW 164.16

InChIKey QZUPTXGVPYNUIT-IUIWLCSJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 1.285

PSA 86.18

MR 42.6318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.64385

PM7_Total_Energy_ev -2054.13689

PM7_Electronic_Energy_ev -10194.78226

PM7_Dipole_Debye 6.79918

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.369

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 190.39

PM7_COSMO_Volue_cubic_ang 189.89

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 10.369

PM7_Energy_Gap_ev 9.421

PM7_Global_Hardness_ev 4.7105

PM7_Global_Softness_ev 0.21229168878038424

PM7_Chemical_Potential_ev -5.6585

PM7_Electronigativity_ev 5.6585

PM7_Back_Donation_Energy_ev -1.177625

PM7_Electrophilicity_ev 3.398643694936843

OPENEYE_Name benzene-1,3-dicarboxamide

SMILES c1cc(cc(c1)C(=O)N)C(=O)N

Canonical_SMILES NC(=O)c1cccc(c1)C(=O)N

InChI 1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2

InChI_3D 1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;.866,4.0104,0;1.299,3.2604,0;

Duplicates ChEBI38801

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38801.sdf

Formula	C₈H₈N₂O₂
MW	164.16
InChIKey	QZUPTXGVPYNUIT-IUIWLCSJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	1.285
PSA	86.18
MR	42.6318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.64385
PM7_Total_Energy_ev	-2054.13689
PM7_Electronic_Energy_ev	-10194.78226
PM7_Dipole_Debye	6.79918
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.369
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	190.39
PM7_COSMO_Volue_cubic_ang	189.89
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	10.369
PM7_Energy_Gap_ev	9.421
PM7_Global_Hardness_ev	4.7105
PM7_Global_Softness_ev	0.21229168878038424
PM7_Chemical_Potential_ev	-5.6585
PM7_Electronigativity_ev	5.6585
PM7_Back_Donation_Energy_ev	-1.177625
PM7_Electrophilicity_ev	3.398643694936843
OPENEYE_Name	benzene-1,3-dicarboxamide
SMILES	c1cc(cc(c1)C(=O)N)C(=O)N
Canonical_SMILES	NC(=O)c1cccc(c1)C(=O)N
InChI	1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2
InChI_3D	1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;.866,4.0104,0;1.299,3.2604,0;
Duplicates	ChEBI38801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38801.sdf