CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08653_p7 (8276)

Formula C₁₀H₁₃N₂

MW 161.23

InChIKey APJYDQYYACXCRM-JBXQLBAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 0.9523

PSA 43.43

MR 52.0368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.31721

PM7_Total_Energy_ev -1769.16722

PM7_Electronic_Energy_ev -10250.76233

PM7_Dipole_Debye 16.00805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.321

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 204.81

PM7_COSMO_Volue_cubic_ang 207.58

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 11.321

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -7.548

PM7_Electronigativity_ev 7.548

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 7.550000530082163

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethylammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH3+]

Canonical_SMILES [NH3+]CCc1c[nH]c2c1cccc2

InChI 1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1/fC10H13N2/h11H/q+1

InChI_3D 1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1

AuxInfo 1/1/N:1,2,3,4,9,10,5,7,6,8,12,11/F:m/rA:25nCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates DB08653_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p7.sdf

Formula	C₁₀H₁₃N₂
MW	161.23
InChIKey	APJYDQYYACXCRM-JBXQLBAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	0.9523
PSA	43.43
MR	52.0368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.31721
PM7_Total_Energy_ev	-1769.16722
PM7_Electronic_Energy_ev	-10250.76233
PM7_Dipole_Debye	16.00805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.321
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	204.81
PM7_COSMO_Volue_cubic_ang	207.58
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	11.321
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-7.548
PM7_Electronigativity_ev	7.548
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	7.550000530082163
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethylammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1cccc2
InChI	1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1/fC10H13N2/h11H/q+1
InChI_3D	1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1
AuxInfo	1/1/N:1,2,3,4,9,10,5,7,6,8,12,11/F:m/rA:25nCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	DB08653_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p7.sdf