CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08253_p7 (7831)

Formula C₁₃H₁₅N₂O

MW 215.27

InChIKey DGFMSNJYBBNHCX-JLFAMACRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.1784

PSA 70.73

MR 65.4005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.78291

PM7_Total_Energy_ev -2460.58125

PM7_Electronic_Energy_ev -15989.67058

PM7_Dipole_Debye 5.7269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.94

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 245.15

PM7_COSMO_Volue_cubic_ang 271.71

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 11.94

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -8.0285

PM7_Electronigativity_ev 8.0285

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 8.239398216796625

OPENEYE_Name [(1~{S})-2-amino-1-(1-naphthylmethyl)-2-oxo-ethyl]ammonium

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

Canonical_SMILES NC(=O)[C@H](Cc1cccc2c1cccc2)[NH3+]

InChI 1/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/p+1/fC13H15N2O/h14H,15H2/q+1

InChI_3D 1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,12,8,10,9,13,11,15,14,16/F:m/rA:31cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10;s11s12;s11;s13;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;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;3.5959,3.5151,0;2.5985,2.5124,0;2.5959,3.5124,0;4.0935,4.3824,0;2.5932,4.5124,0;4.0982,2.6504,0;-.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;2.0959,3.5111,0;3.8424,4.8148,0;4.5935,4.3838,0;2.0932,4.5111,0;3.0932,4.5137,0;2.5918,5.0124,0;

Duplicates DB08253_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08253_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08253_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08253_p7.sdf

Formula	C₁₃H₁₅N₂O
MW	215.27
InChIKey	DGFMSNJYBBNHCX-JLFAMACRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.1784
PSA	70.73
MR	65.4005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.78291
PM7_Total_Energy_ev	-2460.58125
PM7_Electronic_Energy_ev	-15989.67058
PM7_Dipole_Debye	5.7269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.94
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	245.15
PM7_COSMO_Volue_cubic_ang	271.71
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	11.94
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-8.0285
PM7_Electronigativity_ev	8.0285
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	8.239398216796625
OPENEYE_Name	[(1~{S})-2-amino-1-(1-naphthylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)cccc2CC(C(=O)N)[NH3+]
Canonical_SMILES	NC(=O)[C@H](Cc1cccc2c1cccc2)[NH3+]
InChI	1/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/p+1/fC13H15N2O/h14H,15H2/q+1
InChI_3D	1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,12,8,10,9,13,11,15,14,16/F:m/rA:31cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10;s11s12;s11;s13;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;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;3.5959,3.5151,0;2.5985,2.5124,0;2.5959,3.5124,0;4.0935,4.3824,0;2.5932,4.5124,0;4.0982,2.6504,0;-.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;2.0959,3.5111,0;3.8424,4.8148,0;4.5935,4.3838,0;2.0932,4.5111,0;3.0932,4.5137,0;2.5918,5.0124,0;
Duplicates	DB08253_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08253_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08253_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08253_p7.sdf