CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38491_p7 (12355)

Formula C₁₁H₁₆N₃O₂

MW 222.27

InChIKey RMFNNCGOSPBBAD-IZJNYCFNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.2313

PSA 65.42

MR 63.8134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.30924

PM7_Total_Energy_ev -2709.70501

PM7_Electronic_Energy_ev -16709.54178

PM7_Dipole_Debye 10.01779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.338

PM7_LUMO_Energy_ev -4.668

PM7_COSMO_Area_square_ang 270.27

PM7_COSMO_Volue_cubic_ang 276

PM7_Electron_Affinity_ev 4.668

PM7_Ionization_Energy_ev 12.338

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -8.503

PM7_Electronigativity_ev 8.503

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 9.426467926988266

OPENEYE_Name (~{E})-dimethylaminomethylene-[3-(methylcarbamoyloxy)phenyl]ammonium

SMILES c1cc(cc(c1)OC(=O)NC)[NH+]=CN(C)C

Canonical_SMILES CNC(=O)Oc1cccc(c1)/[NH]=C/N(C)C

InChI 1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/p+1/fC11H16N3O2/h12-13H/q+1

InChI_3D 1S/C11H16N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8,13H,1-3H3,(H,12,15)/b13-8+

AuxInfo 1/1/N:9,10,11,1,2,3,4,7,5,6,8,13,12,14,15,16/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5w7;s8s9;s7s10s11;d8;s6s8;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,3.5104,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;1.7321,3.0104,0;2.5966,-1.505,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;1.7321,2.5104,0;2.1662,.2456,0;

Duplicates ChEBI38491_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p7.sdf

Formula	C₁₁H₁₆N₃O₂
MW	222.27
InChIKey	RMFNNCGOSPBBAD-IZJNYCFNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.2313
PSA	65.42
MR	63.8134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.30924
PM7_Total_Energy_ev	-2709.70501
PM7_Electronic_Energy_ev	-16709.54178
PM7_Dipole_Debye	10.01779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.338
PM7_LUMO_Energy_ev	-4.668
PM7_COSMO_Area_square_ang	270.27
PM7_COSMO_Volue_cubic_ang	276
PM7_Electron_Affinity_ev	4.668
PM7_Ionization_Energy_ev	12.338
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-8.503
PM7_Electronigativity_ev	8.503
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	9.426467926988266
OPENEYE_Name	(~{E})-dimethylaminomethylene-[3-(methylcarbamoyloxy)phenyl]ammonium
SMILES	c1cc(cc(c1)OC(=O)NC)[NH+]=CN(C)C
Canonical_SMILES	CNC(=O)Oc1cccc(c1)/[NH]=C/N(C)C
InChI	1/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/p+1/fC11H16N3O2/h12-13H/q+1
InChI_3D	1S/C11H16N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8,13H,1-3H3,(H,12,15)/b13-8+
AuxInfo	1/1/N:9,10,11,1,2,3,4,7,5,6,8,13,12,14,15,16/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5w7;s8s9;s7s10s11;d8;s6s8;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,3.5104,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;1.7321,3.0104,0;2.5966,-1.505,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.3481,3.9434,0;2.8481,3.0774,0;3.0311,3.7604,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5945,-3.005,0;1.7321,2.5104,0;2.1662,.2456,0;
Duplicates	ChEBI38491_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38491_p7.sdf