CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08115_p7 (7665)

Formula C₁₄H₁₆NO₂

MW 230.29

InChIKey PDCSQCHNOPNJMK-CHZDMNKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.1674

PSA 53.94

MR 68.5851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.35754

PM7_Total_Energy_ev -2705.21263

PM7_Electronic_Energy_ev -17809.63054

PM7_Dipole_Debye 20.19485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.992

PM7_LUMO_Energy_ev -4.318

PM7_COSMO_Area_square_ang 261.97

PM7_COSMO_Volue_cubic_ang 295.17

PM7_Electron_Affinity_ev 4.318

PM7_Ionization_Energy_ev 10.992

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -7.655

PM7_Electronigativity_ev 7.655

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 8.780195534911597

OPENEYE_Name 2-[2-(1-naphthyl)acetyl]oxyethylammonium

SMILES c1ccc2c(c1)cccc2CC(=O)OCC[NH3+]

Canonical_SMILES [NH3+]CCOC(=O)Cc1cccc2c1cccc2

InChI 1/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2/p+1/fC14H16NO2/h15H/q+1

InChI_3D 1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2/p+1

AuxInfo 1/1/N:1,2,3,4,6,7,5,13,14,12,8,10,9,11,15,16,17/F:m/rA:33nCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;;s13;s13;d11;s11s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5959,3.5124,0;2.5985,2.5124,0;5.1953,3.0193,0;4.3279,3.517,0;6.0626,2.5217,0;1.7285,4.0101,0;3.4605,4.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;5.4441,3.453,0;4.9464,2.5857,0;4.0791,3.0833,0;4.5767,3.9507,0;6.3115,2.9553,0;5.8138,2.088,0;6.4963,2.2728,0;

Duplicates DB08115_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p7.sdf

Formula	C₁₄H₁₆NO₂
MW	230.29
InChIKey	PDCSQCHNOPNJMK-CHZDMNKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.1674
PSA	53.94
MR	68.5851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.35754
PM7_Total_Energy_ev	-2705.21263
PM7_Electronic_Energy_ev	-17809.63054
PM7_Dipole_Debye	20.19485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.992
PM7_LUMO_Energy_ev	-4.318
PM7_COSMO_Area_square_ang	261.97
PM7_COSMO_Volue_cubic_ang	295.17
PM7_Electron_Affinity_ev	4.318
PM7_Ionization_Energy_ev	10.992
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-7.655
PM7_Electronigativity_ev	7.655
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	8.780195534911597
OPENEYE_Name	2-[2-(1-naphthyl)acetyl]oxyethylammonium
SMILES	c1ccc2c(c1)cccc2CC(=O)OCC[NH3+]
Canonical_SMILES	[NH3+]CCOC(=O)Cc1cccc2c1cccc2
InChI	1/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2/p+1/fC14H16NO2/h15H/q+1
InChI_3D	1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2/p+1
AuxInfo	1/1/N:1,2,3,4,6,7,5,13,14,12,8,10,9,11,15,16,17/F:m/rA:33nCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;;s13;s13;d11;s11s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5959,3.5124,0;2.5985,2.5124,0;5.1953,3.0193,0;4.3279,3.517,0;6.0626,2.5217,0;1.7285,4.0101,0;3.4605,4.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;5.4441,3.453,0;4.9464,2.5857,0;4.0791,3.0833,0;4.5767,3.9507,0;6.3115,2.9553,0;5.8138,2.088,0;6.4963,2.2728,0;
Duplicates	DB08115_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08115_p7.sdf