CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183736 (98515)

Formula C₁₅H₁₄N₂

MW 222.29

InChIKey QZDNFPFFBXHYNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 2.81

logP 3.3481

PSA 28.68

MR 70.3537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.61651

PM7_Total_Energy_ev -2403.03673

PM7_Electronic_Energy_ev -16277.99245

PM7_Dipole_Debye 0.78294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 248.53

PM7_COSMO_Volue_cubic_ang 285.37

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.0193020782986952

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

SMILES c1ccc2c(c1)c(c[nH]2)CCc3ccccn3

Canonical_SMILES c1ccc(nc1)CCc1c[nH]c2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,7,5,6,14,15,8,9,11,13,10,12,16,17/rA:31nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;s11;s13s14;d8s13;s9s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;/rC:;0,1.0058,0;4.9136,-4.3229,0;4.2487,-5.07,0;.868,-.4978,0;.868,1.5138,0;4.6045,-3.3719,0;3.2649,-4.8638,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.9459,-3.9107,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;5.4029,-4.4255,0;4.4053,-5.5448,0;.8677,-.9978,0;.868,2.0138,0;4.9386,-2.9998,0;2.9325,-5.2374,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates ChEBI183736

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183736.sdf

Formula	C₁₅H₁₄N₂
MW	222.29
InChIKey	QZDNFPFFBXHYNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	2.81
logP	3.3481
PSA	28.68
MR	70.3537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.61651
PM7_Total_Energy_ev	-2403.03673
PM7_Electronic_Energy_ev	-16277.99245
PM7_Dipole_Debye	0.78294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	248.53
PM7_COSMO_Volue_cubic_ang	285.37
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.0193020782986952
OPENEYE_Name	3-[2-(2-pyridyl)ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3ccccn3
Canonical_SMILES	c1ccc(nc1)CCc1c[nH]c2c1cccc2
InChI	1/C15H14N2/c1-2-7-15-14(6-1)12(11-17-15)8-9-13-5-3-4-10-16-13/h1-7,10-11,17H,8-9H2
InChI_3D	1S/C15H14N2/c1-2-7-15-14(6-1)12(11-17-15)8-9-13-5-3-4-10-16-13/h1-7,10-11,17H,8-9H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,14,15,8,9,11,13,10,12,16,17/rA:31nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;s11;s13s14;d8s13;s9s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;/rC:;0,1.0058,0;4.9136,-4.3229,0;4.2487,-5.07,0;.868,-.4978,0;.868,1.5138,0;4.6045,-3.3719,0;3.2649,-4.8638,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.9459,-3.9107,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;5.4029,-4.4255,0;4.4053,-5.5448,0;.8677,-.9978,0;.868,2.0138,0;4.9386,-2.9998,0;2.9325,-5.2374,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	ChEBI183736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183736.sdf