CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104046 (4171)

Formula C₉H₉N₃O

MW 175.19

InChIKey QBSLDCANAUJINC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.67148

PSA 56.46

MR 48.564

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.94358

PM7_Total_Energy_ev -2077.55802

PM7_Electronic_Energy_ev -10919.84992

PM7_Dipole_Debye 6.7911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 215.18

PM7_COSMO_Volue_cubic_ang 219.23

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 3.1757394809848574

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

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

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

InChI 1/C9H9N3O/c1-12(11-13)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3

InChI_3D 1S/C9H9N3O/c1-12(11-13)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3

AuxInfo 1/0/N:8,2,3,4,5,1,9,6,7,10,11,12,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCNNNOHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;s7;t1;;s8s9s11;d11;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:0,-1,0;-.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;0,-2,0;.866,4.5104,0;0,4.0104,0;1.7321,4.0104,0;-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 CHEMBL104046

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104046.sdf

Formula	C₉H₉N₃O
MW	175.19
InChIKey	QBSLDCANAUJINC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.67148
PSA	56.46
MR	48.564
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.94358
PM7_Total_Energy_ev	-2077.55802
PM7_Electronic_Energy_ev	-10919.84992
PM7_Dipole_Debye	6.7911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	215.18
PM7_COSMO_Volue_cubic_ang	219.23
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	3.1757394809848574
OPENEYE_Name	~{N}-[(4-cyanophenyl)methyl]-~{N}-methyl-nitrous amide
SMILES	C(#N)c1ccc(cc1)CN(C)N=O
Canonical_SMILES	O=NN(Cc1ccc(cc1)C#N)C
InChI	1/C9H9N3O/c1-12(11-13)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
InChI_3D	1S/C9H9N3O/c1-12(11-13)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
AuxInfo	1/0/N:8,2,3,4,5,1,9,6,7,10,11,12,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCNNNOHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;s7;t1;;s8s9s11;d11;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:0,-1,0;-.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;0,-2,0;.866,4.5104,0;0,4.0104,0;1.7321,4.0104,0;-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	CHEMBL104046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104046.sdf