CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00988_p7 (1160)

Formula C₈H₁₂NO₂

MW 154.19

InChIKey VYFYYTLLBUKUHU-JJYWNFEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 -0.22

logP -0.1178

PSA 68.1

MR 44.2261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.67568

PM7_Total_Energy_ev -1914.43922

PM7_Electronic_Energy_ev -9811.09947

PM7_Dipole_Debye 19.26625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.633

PM7_LUMO_Energy_ev -4.063

PM7_COSMO_Area_square_ang 193.7

PM7_COSMO_Volue_cubic_ang 191.9

PM7_Electron_Affinity_ev 4.063

PM7_Ionization_Energy_ev 11.633

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -7.848

PM7_Electronigativity_ev 7.848

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 8.136209247027741

OPENEYE_Name 2-(3,4-dihydroxyphenyl)ethylammonium

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

Canonical_SMILES [NH3+]CCc1ccc(c(c1)O)O

InChI 1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1/fC8H12NO2/h9H/q+1

InChI_3D 1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,11/F:m/rA:23nCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates DB00988_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p7.sdf

Formula	C₈H₁₂NO₂
MW	154.19
InChIKey	VYFYYTLLBUKUHU-JJYWNFEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	-0.22
logP	-0.1178
PSA	68.1
MR	44.2261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.67568
PM7_Total_Energy_ev	-1914.43922
PM7_Electronic_Energy_ev	-9811.09947
PM7_Dipole_Debye	19.26625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.633
PM7_LUMO_Energy_ev	-4.063
PM7_COSMO_Area_square_ang	193.7
PM7_COSMO_Volue_cubic_ang	191.9
PM7_Electron_Affinity_ev	4.063
PM7_Ionization_Energy_ev	11.633
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-7.848
PM7_Electronigativity_ev	7.848
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	8.136209247027741
OPENEYE_Name	2-(3,4-dihydroxyphenyl)ethylammonium
SMILES	c1cc(c(cc1CC[NH3+])O)O
Canonical_SMILES	[NH3+]CCc1ccc(c(c1)O)O
InChI	1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1/fC8H12NO2/h9H/q+1
InChI_3D	1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,11/F:m/rA:23nCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	DB00988_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00988_p7.sdf