CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13703_p7 (11483)

Formula C₉H₁₄NO

MW 152.22

InChIKey WTDGMHYYGNJEKQ-BHUATXAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.5651

PSA 47.87

MR 47.0101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.83872

PM7_Total_Energy_ev -1769.48775

PM7_Electronic_Energy_ev -9735.31314

PM7_Dipole_Debye 16.31862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.08

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 198.42

PM7_COSMO_Volue_cubic_ang 206.31

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 12.08

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -7.9665

PM7_Electronigativity_ev 7.9665

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 7.714248480612617

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

SMILES c1cc(cc(c1)O)CC(C)[NH3+]

Canonical_SMILES Oc1cccc(c1)C[C@@H]([NH3+])C

InChI 1/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1/fC9H14NO/h10H/q+1

InChI_3D 1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,1,2,3,8,4,9,5,6,10,11/F:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-.433,3.2604,0;1.8462,-1.803,0;

Duplicates DB13703_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	WTDGMHYYGNJEKQ-BHUATXAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.5651
PSA	47.87
MR	47.0101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.83872
PM7_Total_Energy_ev	-1769.48775
PM7_Electronic_Energy_ev	-9735.31314
PM7_Dipole_Debye	16.31862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.08
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	198.42
PM7_COSMO_Volue_cubic_ang	206.31
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	12.08
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-7.9665
PM7_Electronigativity_ev	7.9665
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	7.714248480612617
OPENEYE_Name	[(1~{S})-2-(3-hydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(cc(c1)O)CC(C)[NH3+]
Canonical_SMILES	Oc1cccc(c1)C[C@@H]([NH3+])C
InChI	1/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,1,2,3,8,4,9,5,6,10,11/F:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-.433,3.2604,0;1.8462,-1.803,0;
Duplicates	DB13703_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13703_p7.sdf