CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101296_p0_t1 (1380)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey GMLFSFZEEAAQSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.4578

PSA 41.46

MR 50.2587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.7297

PM7_Total_Energy_ev -1932.71948

PM7_Electronic_Energy_ev -10177.78188

PM7_Dipole_Debye 0.98718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.224

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 211.9

PM7_COSMO_Volue_cubic_ang 212.32

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 8.224

PM7_Energy_Gap_ev 6.934

PM7_Global_Hardness_ev 3.467

PM7_Global_Softness_ev 0.2884338044418806

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.86675

PM7_Electrophilicity_ev 3.263491346985867

OPENEYE_Name 4-ethyl-~{N}-(nitrosomethyl)aniline

SMILES c1cc(ccc1CC)NCN=O

Canonical_SMILES CCc1ccc(cc1)NCN=O

InChI 1/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-6,10H,2,7H2,1H3

InChI_3D 1S/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-6,10H,2,7H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,11,10,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;s9;s6s9;d10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL101296_p0_t1;CHEMBL101296_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t1.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	GMLFSFZEEAAQSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.4578
PSA	41.46
MR	50.2587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.7297
PM7_Total_Energy_ev	-1932.71948
PM7_Electronic_Energy_ev	-10177.78188
PM7_Dipole_Debye	0.98718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.224
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	211.9
PM7_COSMO_Volue_cubic_ang	212.32
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	8.224
PM7_Energy_Gap_ev	6.934
PM7_Global_Hardness_ev	3.467
PM7_Global_Softness_ev	0.2884338044418806
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.86675
PM7_Electrophilicity_ev	3.263491346985867
OPENEYE_Name	4-ethyl-~{N}-(nitrosomethyl)aniline
SMILES	c1cc(ccc1CC)NCN=O
Canonical_SMILES	CCc1ccc(cc1)NCN=O
InChI	1/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-6,10H,2,7H2,1H3
InChI_3D	1S/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-6,10H,2,7H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,11,10,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;s9;s6s9;d10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL101296_p0_t1;CHEMBL101296_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p0_t1.sdf