CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103320_p0_t1 (3430)

Formula C₈H₁₀N₂O

MW 150.18

InChIKey PDCYNIGLDVWRAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

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 2.06

logP 2.2038

PSA 41.46

MR 45.4517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.39872

PM7_Total_Energy_ev -1782.78296

PM7_Electronic_Energy_ev -8830.47859

PM7_Dipole_Debye 1.06679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.213

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 193.25

PM7_COSMO_Volue_cubic_ang 189.51

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.213

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 3.2622802658191272

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

SMILES c1cc(ccc1C)NCN=O

Canonical_SMILES O=NCNc1ccc(cc1)C

InChI 1/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-5,9H,6H2,1H3

InChI_3D 1S/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-5,9H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,10,9,11/E:(2,3)(4,5)/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6s8;d9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;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,-1,0;0,-1.5,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL103320_p0_t1;CHEMBL103320_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t1.sdf

Formula	C₈H₁₀N₂O
MW	150.18
InChIKey	PDCYNIGLDVWRAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
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	2.06
logP	2.2038
PSA	41.46
MR	45.4517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.39872
PM7_Total_Energy_ev	-1782.78296
PM7_Electronic_Energy_ev	-8830.47859
PM7_Dipole_Debye	1.06679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.213
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	193.25
PM7_COSMO_Volue_cubic_ang	189.51
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.213
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	3.2622802658191272
OPENEYE_Name	4-methyl-~{N}-(nitrosomethyl)aniline
SMILES	c1cc(ccc1C)NCN=O
Canonical_SMILES	O=NCNc1ccc(cc1)C
InChI	1/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-5,9H,6H2,1H3
InChI_3D	1S/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-5,9H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,10,9,11/E:(2,3)(4,5)/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s6s8;d9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;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,-1,0;0,-1.5,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL103320_p0_t1;CHEMBL103320_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p0_t1.sdf