CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179723_p7_t0 (95669)

Formula C₉H₁₄N₂O

MW 166.22

InChIKey OULZGBBYEVBHQQ-ADWDWABINA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP -0.4355

PSA 75.51

MR 51.2932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 380.16125

PM7_Total_Energy_ev -1944.45348

PM7_Electronic_Energy_ev -11334.62424

PM7_Dipole_Debye 15.73839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.214

PM7_LUMO_Energy_ev -9.048

PM7_COSMO_Area_square_ang 203.66

PM7_COSMO_Volue_cubic_ang 212.68

PM7_Electron_Affinity_ev 9.048

PM7_Ionization_Energy_ev 16.214

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -12.631

PM7_Electronigativity_ev 12.631

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 22.26376793190064

OPENEYE_Name [(~{Z})-2-azaniumyl-2-(2-hydroxyphenyl)-1-methyl-vinyl]ammonium

SMILES c1ccc(c(c1)C(=C(C)[NH3+])[NH3+])O

Canonical_SMILES Oc1ccccc1/C(=C(/[NH3+])C)/[NH3+]

InChI 1/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/p+2/fC9H14N2O/h10-11H/q+2

InChI_3D 1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/p+2/b9-6-

AuxInfo 1/1/N:9,1,2,3,4,8,5,6,7,11,10,12/F:m/rA:26nCCCCCCCCCN+N+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s7;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;1.7379,3.0001,0;2.5966,.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.2379,3.0016,0;1.7394,3.5001,0;3.0966,.4961,0;2.0966,.4991,0;-.433,3.2604,0;2.2379,2.9987,0;2.5951,-.0024,0;

Duplicates ChEBI179723_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p7_t0.sdf

Formula	C₉H₁₄N₂O
MW	166.22
InChIKey	OULZGBBYEVBHQQ-ADWDWABINA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	-0.4355
PSA	75.51
MR	51.2932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	380.16125
PM7_Total_Energy_ev	-1944.45348
PM7_Electronic_Energy_ev	-11334.62424
PM7_Dipole_Debye	15.73839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.214
PM7_LUMO_Energy_ev	-9.048
PM7_COSMO_Area_square_ang	203.66
PM7_COSMO_Volue_cubic_ang	212.68
PM7_Electron_Affinity_ev	9.048
PM7_Ionization_Energy_ev	16.214
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-12.631
PM7_Electronigativity_ev	12.631
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	22.26376793190064
OPENEYE_Name	[(~{Z})-2-azaniumyl-2-(2-hydroxyphenyl)-1-methyl-vinyl]ammonium
SMILES	c1ccc(c(c1)C(=C(C)[NH3+])[NH3+])O
Canonical_SMILES	Oc1ccccc1/C(=C(/[NH3+])C)/[NH3+]
InChI	1/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/p+2/fC9H14N2O/h10-11H/q+2
InChI_3D	1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/p+2/b9-6-
AuxInfo	1/1/N:9,1,2,3,4,8,5,6,7,11,10,12/F:m/rA:26nCCCCCCCCCN+N+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s7;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;1.7379,3.0001,0;2.5966,.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.2379,3.0016,0;1.7394,3.5001,0;3.0966,.4961,0;2.0966,.4991,0;-.433,3.2604,0;2.2379,2.9987,0;2.5951,-.0024,0;
Duplicates	ChEBI179723_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179723_p7_t0.sdf