CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185453 (100083)

Formula C₉H₉NO₄

MW 195.17

InChIKey IXJBCIKVLSXQOX-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.4939

PSA 75.63

MR 48.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.35539

PM7_Total_Energy_ev -2594.36738

PM7_Electronic_Energy_ev -13348.46786

PM7_Dipole_Debye 5.45675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 218.49

PM7_COSMO_Volue_cubic_ang 219.45

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.994074206526598

OPENEYE_Name (4-methoxybenzoyl)carbamic acid

SMILES c1cc(ccc1C(=O)NC(=O)O)OC

Canonical_SMILES COc1ccc(cc1)C(=O)NC(=O)O

InChI 1/C9H9NO4/c1-14-7-4-2-6(3-5-7)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H9NO4/c1-14-7-4-2-6(3-5-7)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:9,1,2,3,4,5,6,7,8,10,11,13,12,14/E:(2,3)(4,5)/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7s8;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;1.7321,-3.5,0;

Duplicates ChEBI185453

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185453.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	IXJBCIKVLSXQOX-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.4939
PSA	75.63
MR	48.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.35539
PM7_Total_Energy_ev	-2594.36738
PM7_Electronic_Energy_ev	-13348.46786
PM7_Dipole_Debye	5.45675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	218.49
PM7_COSMO_Volue_cubic_ang	219.45
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.994074206526598
OPENEYE_Name	(4-methoxybenzoyl)carbamic acid
SMILES	c1cc(ccc1C(=O)NC(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)NC(=O)O
InChI	1/C9H9NO4/c1-14-7-4-2-6(3-5-7)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H9NO4/c1-14-7-4-2-6(3-5-7)8(11)10-9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:9,1,2,3,4,5,6,7,8,10,11,13,12,14/E:(2,3)(4,5)/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7s8;d7;d8;s8;s6s9;s1;s2;s3;s4;s9;s9;s9;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;0,-3,0;1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.299,-1.25,0;1.7321,-3.5,0;
Duplicates	ChEBI185453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185453.sdf