CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08953_p7 (8574)

Formula C₁₅H₂₁N₂

MW 229.34

InChIKey SADQVAVFGNTEOD-CKODPMGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.6431

PSA 32.4

MR 77.6721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.79163

PM7_Total_Energy_ev -2491.87311

PM7_Electronic_Energy_ev -17677.10545

PM7_Dipole_Debye 20.27851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.373

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 278.1

PM7_COSMO_Volue_cubic_ang 307.17

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 10.373

PM7_Energy_Gap_ev 6.645

PM7_Global_Hardness_ev 3.3225

PM7_Global_Softness_ev 0.3009781790820166

PM7_Chemical_Potential_ev -7.0505

PM7_Electronigativity_ev 7.0505

PM7_Back_Donation_Energy_ev -0.830625

PM7_Electrophilicity_ev 7.4807449586155

OPENEYE_Name 3-(2-piperidin-1-ium-4-ylethyl)-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCC3CC[NH2+]CC3

Canonical_SMILES C1[NH2+]CCC(C1)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/p+1/fC15H21N2/h16H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,15,14,9,10,11,12,5,13,7,6,8,17,16/E:(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;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;3.2569,-6.2188,0;2.6593,-5.978,0;

Duplicates DB08953_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p7.sdf

Formula	C₁₅H₂₁N₂
MW	229.34
InChIKey	SADQVAVFGNTEOD-CKODPMGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.6431
PSA	32.4
MR	77.6721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.79163
PM7_Total_Energy_ev	-2491.87311
PM7_Electronic_Energy_ev	-17677.10545
PM7_Dipole_Debye	20.27851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.373
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	278.1
PM7_COSMO_Volue_cubic_ang	307.17
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	10.373
PM7_Energy_Gap_ev	6.645
PM7_Global_Hardness_ev	3.3225
PM7_Global_Softness_ev	0.3009781790820166
PM7_Chemical_Potential_ev	-7.0505
PM7_Electronigativity_ev	7.0505
PM7_Back_Donation_Energy_ev	-0.830625
PM7_Electrophilicity_ev	7.4807449586155
OPENEYE_Name	3-(2-piperidin-1-ium-4-ylethyl)-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCC3CC[NH2+]CC3
Canonical_SMILES	C1[NH2+]CCC(C1)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/p+1/fC15H21N2/h16H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,15,14,9,10,11,12,5,13,7,6,8,17,16/E:(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;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;3.2569,-6.2188,0;2.6593,-5.978,0;
Duplicates	DB08953_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08953_p7.sdf