CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193722_s0_p7 (107034)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey KSRGADMGIRTXAF-GUEXVBAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.2707

PSA 68.1

MR 49.0331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.6041

PM7_Total_Energy_ev -2064.60038

PM7_Electronic_Energy_ev -11390.84965

PM7_Dipole_Debye 18.2394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 207.4

PM7_COSMO_Volue_cubic_ang 217.05

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -7.715

PM7_Electronigativity_ev 7.715

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 7.674216735430634

OPENEYE_Name [(1~{S})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(c(cc1CC(C)[NH3+])O)O

Canonical_SMILES Oc1ccc(cc1O)C[C@@H]([NH3+])C

InChI 1/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:7,1,2,8,3,9,4,5,6,10,11,12/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;1.8462,-1.803,0;

Duplicates ChEBI193722_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	KSRGADMGIRTXAF-GUEXVBAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.2707
PSA	68.1
MR	49.0331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.6041
PM7_Total_Energy_ev	-2064.60038
PM7_Electronic_Energy_ev	-11390.84965
PM7_Dipole_Debye	18.2394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	207.4
PM7_COSMO_Volue_cubic_ang	217.05
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-7.715
PM7_Electronigativity_ev	7.715
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	7.674216735430634
OPENEYE_Name	[(1~{S})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(c(cc1CC(C)[NH3+])O)O
Canonical_SMILES	Oc1ccc(cc1O)C[C@@H]([NH3+])C
InChI	1/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:7,1,2,8,3,9,4,5,6,10,11,12/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;1.8462,-1.803,0;
Duplicates	ChEBI193722_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193722_s0_p7.sdf