CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100917_p0_t1 (968)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey SDGLHCAFXOCHSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

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 3.41

logP 3.238

PSA 41.46

MR 59.8727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.27491

PM7_Total_Energy_ev -2232.58147

PM7_Electronic_Energy_ev -13406.51836

PM7_Dipole_Debye 0.62975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 248.1

PM7_COSMO_Volue_cubic_ang 258.35

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 3.268296204620462

OPENEYE_Name 2-butyl-~{N}-(nitrosomethyl)aniline

SMILES c1ccc(c(c1)CCCC)NCN=O

Canonical_SMILES CCCCc1ccccc1NCN=O

InChI 1/C11H16N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-8,12H,2-3,6,9H2,1H3

InChI_3D 1S/C11H16N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-8,12H,2-3,6,9H2,1H3

AuxInfo 1/0/N:7,9,10,1,2,8,3,4,11,5,6,13,12,14/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8s9;;s11;s6s11;d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;

Duplicates CHEMBL100917_p0_t1;CHEMBL100917_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t1.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	SDGLHCAFXOCHSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
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	3.41
logP	3.238
PSA	41.46
MR	59.8727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.27491
PM7_Total_Energy_ev	-2232.58147
PM7_Electronic_Energy_ev	-13406.51836
PM7_Dipole_Debye	0.62975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	248.1
PM7_COSMO_Volue_cubic_ang	258.35
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	3.268296204620462
OPENEYE_Name	2-butyl-~{N}-(nitrosomethyl)aniline
SMILES	c1ccc(c(c1)CCCC)NCN=O
Canonical_SMILES	CCCCc1ccccc1NCN=O
InChI	1/C11H16N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-8,12H,2-3,6,9H2,1H3
InChI_3D	1S/C11H16N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-8,12H,2-3,6,9H2,1H3
AuxInfo	1/0/N:7,9,10,1,2,8,3,4,11,5,6,13,12,14/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8s9;;s11;s6s11;d12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;-.616,3.9434,0;-1.116,3.0774,0;.433,3.2604,0;
Duplicates	CHEMBL100917_p0_t1;CHEMBL100917_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t1.sdf