CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08953_p0 (8573)

Formula C₁₅H₂₀N₂

MW 228.34

InChIKey SADQVAVFGNTEOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.4289

PSA 27.82

MR 76.7094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.43307

PM7_Total_Energy_ev -2484.63704

PM7_Electronic_Energy_ev -17355.70328

PM7_Dipole_Debye 3.30301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 276.07

PM7_COSMO_Volue_cubic_ang 303.24

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.1205768463677024

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

SMILES c1ccc2c(c1)c(c[nH]2)CCC3CCNCC3

Canonical_SMILES N1CCC(CC1)CCc1c[nH]c2c1cccc2

InChI 1/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2

InChI_3D 1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2

AuxInfo 1/0/N:1,2,3,4,15,14,9,10,11,12,5,13,7,6,8,17,16/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s10;s9s10;s7;s13s14;s5s8;s11s12;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;/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;4.4711,-4.6647,0;2.8619,-4.0162,0;4.0954,-5.597,0;2.4862,-4.9486,0;3.8524,-3.879,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.101,-5.7437,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8046,-4.2922,0;4.8956,-4.9289,0;2.3728,-3.9123,0;2.8798,-3.5166,0;4.5848,-5.6996,0;4.0804,-6.0968,0;2.1505,-5.3191,0;2.0624,-4.6832,0;4.2935,-3.6435,0;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;2.9142,-6.2075,0;

Duplicates DB08953_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p0.sdf

Formula	C₁₅H₂₀N₂
MW	228.34
InChIKey	SADQVAVFGNTEOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.4289
PSA	27.82
MR	76.7094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.43307
PM7_Total_Energy_ev	-2484.63704
PM7_Electronic_Energy_ev	-17355.70328
PM7_Dipole_Debye	3.30301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	276.07
PM7_COSMO_Volue_cubic_ang	303.24
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.1205768463677024
OPENEYE_Name	3-[2-(4-piperidyl)ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCC3CCNCC3
Canonical_SMILES	N1CCC(CC1)CCc1c[nH]c2c1cccc2
InChI	1/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2
InChI_3D	1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2
AuxInfo	1/0/N:1,2,3,4,15,14,9,10,11,12,5,13,7,6,8,17,16/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s10;s9s10;s7;s13s14;s5s8;s11s12;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;/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;4.4711,-4.6647,0;2.8619,-4.0162,0;4.0954,-5.597,0;2.4862,-4.9486,0;3.8524,-3.879,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.101,-5.7437,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8046,-4.2922,0;4.8956,-4.9289,0;2.3728,-3.9123,0;2.8798,-3.5166,0;4.5848,-5.6996,0;4.0804,-6.0968,0;2.1505,-5.3191,0;2.0624,-4.6832,0;4.2935,-3.6435,0;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;2.9142,-6.2075,0;
Duplicates	DB08953_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p0.sdf