CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107002 (7436)

Formula C₉H₁₂N₂O

MW 164.21

InChIKey SGJYQDLYKCDHNS-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 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 1.89

logP 2.1082

PSA 32.67

MR 48.815

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.00847

PM7_Total_Energy_ev -1932.74137

PM7_Electronic_Energy_ev -10473.12162

PM7_Dipole_Debye 3.51022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 209.22

PM7_COSMO_Volue_cubic_ang 213.75

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.434502978160159

OPENEYE_Name ~{N}-methyl-~{N}-(p-tolylmethyl)nitrous amide

SMILES c1cc(ccc1C)CN(C)N=O

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

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8s9s10;d10;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;0,-1,0;-.866,4.5104,0;0,3.0104,0;.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;.5,-1,0;0,-1.5,0;-.5,-1,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL107002

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107002.sdf

Formula	C₉H₁₂N₂O
MW	164.21
InChIKey	SGJYQDLYKCDHNS-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	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	1.89
logP	2.1082
PSA	32.67
MR	48.815
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.00847
PM7_Total_Energy_ev	-1932.74137
PM7_Electronic_Energy_ev	-10473.12162
PM7_Dipole_Debye	3.51022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	209.22
PM7_COSMO_Volue_cubic_ang	213.75
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.434502978160159
OPENEYE_Name	~{N}-methyl-~{N}-(p-tolylmethyl)nitrous amide
SMILES	c1cc(ccc1C)CN(C)N=O
Canonical_SMILES	O=NN(Cc1ccc(cc1)C)C
InChI	1/C9H12N2O/c1-8-3-5-9(6-4-8)7-11(2)10-12/h3-6H,7H2,1-2H3
InChI_3D	1S/C9H12N2O/c1-8-3-5-9(6-4-8)7-11(2)10-12/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8s9s10;d10;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;0,-1,0;-.866,4.5104,0;0,3.0104,0;.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;.5,-1,0;0,-1.5,0;-.5,-1,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL107002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107002.sdf