CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106941 (7370)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey PBYJHBYYEJFZIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.8084

PSA 41.9

MR 50.341

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.76504

PM7_Total_Energy_ev -2227.5103

PM7_Electronic_Energy_ev -12103.88036

PM7_Dipole_Debye 3.71704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 219.39

PM7_COSMO_Volue_cubic_ang 225.51

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.3727599694120314

OPENEYE_Name ~{N}-[(4-methoxyphenyl)methyl]-~{N}-methyl-nitrous amide

SMILES c1cc(ccc1CN(C)N=O)OC

Canonical_SMILES COc1ccc(cc1)CN(N=O)C

InChI 1/C9H12N2O2/c1-11(10-12)7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3

InChI_3D 1S/C9H12N2O2/c1-11(10-12)7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,11,12,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s7s9s10;d10;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;0,-2,0;1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL106941

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106941.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	PBYJHBYYEJFZIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.8084
PSA	41.9
MR	50.341
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.76504
PM7_Total_Energy_ev	-2227.5103
PM7_Electronic_Energy_ev	-12103.88036
PM7_Dipole_Debye	3.71704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	219.39
PM7_COSMO_Volue_cubic_ang	225.51
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.3727599694120314
OPENEYE_Name	~{N}-[(4-methoxyphenyl)methyl]-~{N}-methyl-nitrous amide
SMILES	c1cc(ccc1CN(C)N=O)OC
Canonical_SMILES	COc1ccc(cc1)CN(N=O)C
InChI	1/C9H12N2O2/c1-11(10-12)7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3
InChI_3D	1S/C9H12N2O2/c1-11(10-12)7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,11,12,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s7s9s10;d10;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;0,-2,0;1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL106941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106941.sdf