CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106823 (7239)

Formula C₈H₁₀N₂O

MW 150.18

InChIKey NGXUJKBJBFLCAR-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.7998

PSA 32.67

MR 43.849

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.72663

PM7_Total_Energy_ev -1782.58438

PM7_Electronic_Energy_ev -9120.16453

PM7_Dipole_Debye 3.74258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 190.62

PM7_COSMO_Volue_cubic_ang 192.49

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.4904902690484065

OPENEYE_Name ~{N}-benzyl-~{N}-methyl-nitrous amide

SMILES c1ccc(cc1)CN(C)N=O

Canonical_SMILES O=NN(Cc1ccccc1)C

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

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

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9,10,11/E:(3,4)(5,6)/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;d9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;.866,4.5104,0;0,4.0104,0;1.7321,4.0104,0;0,-.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;

Duplicates CHEMBL106823

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106823.sdf

Formula	C₈H₁₀N₂O
MW	150.18
InChIKey	NGXUJKBJBFLCAR-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.7998
PSA	32.67
MR	43.849
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.72663
PM7_Total_Energy_ev	-1782.58438
PM7_Electronic_Energy_ev	-9120.16453
PM7_Dipole_Debye	3.74258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	190.62
PM7_COSMO_Volue_cubic_ang	192.49
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.4904902690484065
OPENEYE_Name	~{N}-benzyl-~{N}-methyl-nitrous amide
SMILES	c1ccc(cc1)CN(C)N=O
Canonical_SMILES	O=NN(Cc1ccccc1)C
InChI	1/C8H10N2O/c1-10(9-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI_3D	1S/C8H10N2O/c1-10(9-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9,10,11/E:(3,4)(5,6)/rA:21nCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;d9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;0,3.0104,0;.866,4.5104,0;0,4.0104,0;1.7321,4.0104,0;0,-.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;
Duplicates	CHEMBL106823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106823.sdf