CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38493_p7 (12359)

Formula C₉H₁₃N₂O

MW 165.21

InChIKey RKXRPBBZGFLVTF-ZGVNLBODNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.8278

PSA 47.32

MR 51.1467

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.0208

PM7_Total_Energy_ev -1941.82114

PM7_Electronic_Energy_ev -10611.71829

PM7_Dipole_Debye 7.59107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.553

PM7_LUMO_Energy_ev -4.884

PM7_COSMO_Area_square_ang 212.57

PM7_COSMO_Volue_cubic_ang 213.16

PM7_Electron_Affinity_ev 4.884

PM7_Ionization_Energy_ev 12.553

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -8.7185

PM7_Electronigativity_ev 8.7185

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 9.911623712348415

OPENEYE_Name (~{E})-dimethylaminomethylene-(3-hydroxyphenyl)ammonium

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

Canonical_SMILES CN(/C=[NH]/c1cccc(c1)O)C

InChI 1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3/p+1/fC9H13N2O/h10H/q+1

InChI_3D 1S/C9H13N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,10,12H,1-2H3/b10-7+

AuxInfo 1/1/N:8,9,1,2,3,4,7,5,6,10,11,12/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8s9;s6;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;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;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;-.433,3.2604,0;2.1662,.2456,0;

Duplicates ChEBI38493_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p7.sdf

Formula	C₉H₁₃N₂O
MW	165.21
InChIKey	RKXRPBBZGFLVTF-ZGVNLBODNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.8278
PSA	47.32
MR	51.1467
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.0208
PM7_Total_Energy_ev	-1941.82114
PM7_Electronic_Energy_ev	-10611.71829
PM7_Dipole_Debye	7.59107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.553
PM7_LUMO_Energy_ev	-4.884
PM7_COSMO_Area_square_ang	212.57
PM7_COSMO_Volue_cubic_ang	213.16
PM7_Electron_Affinity_ev	4.884
PM7_Ionization_Energy_ev	12.553
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-8.7185
PM7_Electronigativity_ev	8.7185
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	9.911623712348415
OPENEYE_Name	(~{E})-dimethylaminomethylene-(3-hydroxyphenyl)ammonium
SMILES	c1cc(cc(c1)O)[NH+]=CN(C)C
Canonical_SMILES	CN(/C=[NH]/c1cccc(c1)O)C
InChI	1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3/p+1/fC9H13N2O/h10H/q+1
InChI_3D	1S/C9H13N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,10,12H,1-2H3/b10-7+
AuxInfo	1/1/N:8,9,1,2,3,4,7,5,6,10,11,12/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8s9;s6;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;3.4634,-1.0063,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;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;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;-.433,3.2604,0;2.1662,.2456,0;
Duplicates	ChEBI38493_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38493_p7.sdf