CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01953 (2195)

Formula C₁₅H₁₄N₂

MW 222.29

InChIKey UUEYCHLWAOBOHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.3481

PSA 28.68

MR 70.3537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.38732

PM7_Total_Energy_ev -2403.08441

PM7_Electronic_Energy_ev -16294.58912

PM7_Dipole_Debye 4.65663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 247.66

PM7_COSMO_Volue_cubic_ang 285.02

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.2355

PM7_Electronigativity_ev 4.2355

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.162162257442449

OPENEYE_Name 3-[2-(4-pyridyl)ethyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCc3ccncc3

Canonical_SMILES n1ccc(cc1)CCc1c[nH]c2c1cccc2

InChI 1/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2

InChI_3D 1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2

AuxInfo 1/0/N:1,2,3,4,14,15,5,6,7,8,9,11,12,10,13,16,17/E:(7,8)(9,10)/rA:31nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d9s10;d4s10;s11;s12s14;s7d8;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.5995,-3.3708,0;2.9494,-3.9069,0;4.9101,-4.3269,0;3.2599,-4.8629,0;3.2858,.5023,0;1.736,-.0012,0;3.6207,-3.1657,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2419,-5.0778,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.9988,0;2.4605,-3.8022,0;5.3994,-4.4294,0;2.9243,-5.2335,0;3.7858,.5023,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates DB01953

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01953.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01953.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01953.sdf

Formula	C₁₅H₁₄N₂
MW	222.29
InChIKey	UUEYCHLWAOBOHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.3481
PSA	28.68
MR	70.3537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.38732
PM7_Total_Energy_ev	-2403.08441
PM7_Electronic_Energy_ev	-16294.58912
PM7_Dipole_Debye	4.65663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	247.66
PM7_COSMO_Volue_cubic_ang	285.02
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.2355
PM7_Electronigativity_ev	4.2355
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.162162257442449
OPENEYE_Name	3-[2-(4-pyridyl)ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3ccncc3
Canonical_SMILES	n1ccc(cc1)CCc1c[nH]c2c1cccc2
InChI	1/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
InChI_3D	1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
AuxInfo	1/0/N:1,2,3,4,14,15,5,6,7,8,9,11,12,10,13,16,17/E:(7,8)(9,10)/rA:31nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d9s10;d4s10;s11;s12s14;s7d8;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.5995,-3.3708,0;2.9494,-3.9069,0;4.9101,-4.3269,0;3.2599,-4.8629,0;3.2858,.5023,0;1.736,-.0012,0;3.6207,-3.1657,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;4.2419,-5.0778,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.9335,-2.9988,0;2.4605,-3.8022,0;5.3994,-4.4294,0;2.9243,-5.2335,0;3.7858,.5023,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	DB01953
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01953.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01953.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01953.sdf