CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04484_p7 (4790)

Formula C₉H₁₄NO

MW 152.22

InChIKey STVVMTBJNDTZBF-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP -0.1681

PSA 47.87

MR 46.1489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.16292

PM7_Total_Energy_ev -1769.32145

PM7_Electronic_Energy_ev -9771.99265

PM7_Dipole_Debye 10.3313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.786

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 198.03

PM7_COSMO_Volue_cubic_ang 205.67

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 12.786

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -8.259

PM7_Electronigativity_ev 8.259

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 7.533806163021869

OPENEYE_Name [(1~{S})-1-benzyl-2-hydroxy-ethyl]ammonium

SMILES c1ccc(cc1)CC(CO)[NH3+]

Canonical_SMILES OC[C@H](Cc1ccccc1)[NH3+]

InChI 1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/fC9H14NO/h10H/q+1

InChI_3D 1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;-.433,6.2604,0;-1.5,4.0104,0;

Duplicates DB04484_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p7.sdf

Formula	C₉H₁₄NO
MW	152.22
InChIKey	STVVMTBJNDTZBF-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	-0.1681
PSA	47.87
MR	46.1489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.16292
PM7_Total_Energy_ev	-1769.32145
PM7_Electronic_Energy_ev	-9771.99265
PM7_Dipole_Debye	10.3313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.786
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	198.03
PM7_COSMO_Volue_cubic_ang	205.67
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	12.786
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-8.259
PM7_Electronigativity_ev	8.259
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	7.533806163021869
OPENEYE_Name	[(1~{S})-1-benzyl-2-hydroxy-ethyl]ammonium
SMILES	c1ccc(cc1)CC(CO)[NH3+]
Canonical_SMILES	OC[C@H](Cc1ccccc1)[NH3+]
InChI	1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/fC9H14NO/h10H/q+1
InChI_3D	1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;-.433,6.2604,0;-1.5,4.0104,0;
Duplicates	DB04484_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04484_p7.sdf