CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38802 (12485)

Formula C₈H₈N₂O₂

MW 164.16

InChIKey MHSKRLJMQQNJNC-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 -60.84418

PM7_Total_Energy_ev -2054.14803

PM7_Electronic_Energy_ev -10109.11278

PM7_Dipole_Debye 2.61693

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 190.09

PM7_COSMO_Volue_cubic_ang 189.54

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -5.727

PM7_Electronigativity_ev 5.727

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 3.5488561999567194

OPENEYE_Name terephthalamide

SMILES c1cc(ccc1C(=O)N)C(=O)N

Canonical_SMILES NC(=O)c1ccc(cc1)C(=O)N

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

InChI_3D 1S/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)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:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;.866,3.5104,0;-.866,-1.5,0;-.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;1.299,3.2604,0;.866,4.0104,0;

Duplicates ChEBI38802

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38802.sdf

Formula	C₈H₈N₂O₂
MW	164.16
InChIKey	MHSKRLJMQQNJNC-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	-60.84418
PM7_Total_Energy_ev	-2054.14803
PM7_Electronic_Energy_ev	-10109.11278
PM7_Dipole_Debye	2.61693
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	190.09
PM7_COSMO_Volue_cubic_ang	189.54
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-5.727
PM7_Electronigativity_ev	5.727
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	3.5488561999567194
OPENEYE_Name	terephthalamide
SMILES	c1cc(ccc1C(=O)N)C(=O)N
Canonical_SMILES	NC(=O)c1ccc(cc1)C(=O)N
InChI	1/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2
InChI_3D	1S/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)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:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/gE:(1,2)/F:m/E:m/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;.866,3.5104,0;-.866,-1.5,0;-.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;1.299,3.2604,0;.866,4.0104,0;
Duplicates	ChEBI38802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38802.sdf