CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11889_p7 (9614)

Formula C₁₃H₁₅N₂

MW 199.27

InChIKey FWUQWDCOOWEXRY-GZSZVKISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.6073

PSA 40.53

MR 62.4621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.17571

PM7_Total_Energy_ev -2164.6407

PM7_Electronic_Energy_ev -14050.40003

PM7_Dipole_Debye 9.20118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.951

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 238.84

PM7_COSMO_Volue_cubic_ang 264.7

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 12.951

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -8.4105

PM7_Electronigativity_ev 8.4105

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 7.789506689791873

OPENEYE_Name [(1~{S})-1-phenyl-2-(2-pyridyl)ethyl]ammonium

SMILES c1ccc(cc1)C(Cc2ccccn2)[NH3+]

Canonical_SMILES [NH3+][C@H](c1ccccc1)Cc1ccccn1

InChI 1/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/p+1/fC13H15N2/h14H/q+1

InChI_3D 1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/p+1/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,15,14/E:(2,3)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s11;s10s12;d9s11;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s15;s15;s15;/rC:.7319,5.7597,0;.2268,4.8966,0;1.7319,5.7597,0;;-.8675,.4975,0;.7269,4.0246,0;2.232,4.8877,0;.8675,.4975,0;-.8675,1.5027,0;1.732,4.0157,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;.4832,6.1935,0;-.2732,4.8988,0;1.9826,6.1923,0;0,-.5,0;-1.3001,.2469,0;.4743,3.5931,0;2.732,4.8877,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;

Duplicates DB11889_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p7.sdf

Formula	C₁₃H₁₅N₂
MW	199.27
InChIKey	FWUQWDCOOWEXRY-GZSZVKISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.6073
PSA	40.53
MR	62.4621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.17571
PM7_Total_Energy_ev	-2164.6407
PM7_Electronic_Energy_ev	-14050.40003
PM7_Dipole_Debye	9.20118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.951
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	238.84
PM7_COSMO_Volue_cubic_ang	264.7
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	12.951
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-8.4105
PM7_Electronigativity_ev	8.4105
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	7.789506689791873
OPENEYE_Name	[(1~{S})-1-phenyl-2-(2-pyridyl)ethyl]ammonium
SMILES	c1ccc(cc1)C(Cc2ccccn2)[NH3+]
Canonical_SMILES	[NH3+][C@H](c1ccccc1)Cc1ccccn1
InChI	1/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/p+1/fC13H15N2/h14H/q+1
InChI_3D	1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/p+1/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13,15,14/E:(2,3)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s11;s10s12;d9s11;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s15;s15;s15;/rC:.7319,5.7597,0;.2268,4.8966,0;1.7319,5.7597,0;;-.8675,.4975,0;.7269,4.0246,0;2.232,4.8877,0;.8675,.4975,0;-.8675,1.5027,0;1.732,4.0157,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;.4832,6.1935,0;-.2732,4.8988,0;1.9826,6.1923,0;0,-.5,0;-1.3001,.2469,0;.4743,3.5931,0;2.732,4.8877,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;
Duplicates	DB11889_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p7.sdf