CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106625 (7002)

Formula C₉H₁₀N₂O₃

MW 194.19

InChIKey UEZIGZVHYWUOBH-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.498

PSA 69.97

MR 50.8083

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.71955

PM7_Total_Energy_ev -2496.42048

PM7_Electronic_Energy_ev -13250.6298

PM7_Dipole_Debye 5.008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 221.95

PM7_COSMO_Volue_cubic_ang 229.33

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 3.097720347294335

OPENEYE_Name 4-[[methyl(nitroso)amino]methyl]benzoic acid

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

Canonical_SMILES O=NN(Cc1ccc(cc1)C(=O)O)C

InChI 1/C9H10N2O3/c1-11(10-14)6-7-2-4-8(5-3-7)9(12)13/h2-5H,6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H10N2O3/c1-11(10-14)6-7-2-4-8(5-3-7)9(12)13/h2-5H,6H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,3,4,1,2,9,6,5,7,10,11,12,14,13/E:(2,3)(4,5)(12,13)/F:8,3,4,1,2,9,6,5,7,10,11,14,12,13/E:(2,3)(4,5)/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8s9s10;d7;d10;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;.866,4.5104,0;0,4.0104,0;-.866,-1.5,0;1.7321,4.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;.866,-2,0;

Duplicates CHEMBL106625

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106625.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106625.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106625.sdf

Formula	C₉H₁₀N₂O₃
MW	194.19
InChIKey	UEZIGZVHYWUOBH-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.498
PSA	69.97
MR	50.8083
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.71955
PM7_Total_Energy_ev	-2496.42048
PM7_Electronic_Energy_ev	-13250.6298
PM7_Dipole_Debye	5.008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	221.95
PM7_COSMO_Volue_cubic_ang	229.33
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	3.097720347294335
OPENEYE_Name	4-[[methyl(nitroso)amino]methyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)CN(C)N=O
Canonical_SMILES	O=NN(Cc1ccc(cc1)C(=O)O)C
InChI	1/C9H10N2O3/c1-11(10-14)6-7-2-4-8(5-3-7)9(12)13/h2-5H,6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H10N2O3/c1-11(10-14)6-7-2-4-8(5-3-7)9(12)13/h2-5H,6H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,3,4,1,2,9,6,5,7,10,11,12,14,13/E:(2,3)(4,5)(12,13)/F:8,3,4,1,2,9,6,5,7,10,11,14,12,13/E:(2,3)(4,5)/rA:24nCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8s9s10;d7;d10;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;.866,4.5104,0;0,4.0104,0;-.866,-1.5,0;1.7321,4.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;.866,-2,0;
Duplicates	CHEMBL106625
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106625.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106625.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106625.sdf