CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07206 (6600)

Formula C₁₅H₁₅N₃

MW 237.3

InChIKey OSHSZKRWKLQZBV-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.5115

PSA 54.7

MR 74.7581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.46581

PM7_Total_Energy_ev -2603.00082

PM7_Electronic_Energy_ev -17874.5253

PM7_Dipole_Debye 3.20033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 267.84

PM7_COSMO_Volue_cubic_ang 296.77

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.0524051538369448

OPENEYE_Name 6-[2-(1~{H}-indol-6-yl)ethyl]pyridin-2-amine

SMILES c1cc(nc(c1)N)CCc2ccc3cc[nH]c3c2

Canonical_SMILES Nc1cccc(n1)CCc1ccc2c(c1)[nH]cc2

InChI 1/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)/f/h16H2

InChI_3D 1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)

AuxInfo 1/1/N:1,4,5,3,14,2,15,6,8,7,10,9,12,11,13,18,17,16/F:m/rA:33nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s2s6;s3d7;s7d9;s4;d5;s10;s12s14;d12s13;s8s11;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s18;s18;/rC:-4.3376,2.4878,0;.868,-.4978,0;;-3.47,1.9904,0;-4.3464,3.4878,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-2.6025,2.4981,0;-3.4789,3.9955,0;-.8675,1.5032,0;-1.735,2.0007,0;-2.6025,3.5033,0;2.6938,1.3169,0;-3.4877,4.9955,0;-4.7691,2.2353,0;.8677,-.9978,0;-.4327,-.2506,0;-3.4678,1.4904,0;-4.7812,3.7346,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.9837,1.5669,0;-1.4863,2.4344,0;2.8483,1.7924,0;-3.0569,5.2493,0;-3.9229,5.2416,0;

Duplicates DB07206

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07206.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07206.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07206.sdf

Formula	C₁₅H₁₅N₃
MW	237.3
InChIKey	OSHSZKRWKLQZBV-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.5115
PSA	54.7
MR	74.7581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.46581
PM7_Total_Energy_ev	-2603.00082
PM7_Electronic_Energy_ev	-17874.5253
PM7_Dipole_Debye	3.20033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	267.84
PM7_COSMO_Volue_cubic_ang	296.77
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.0524051538369448
OPENEYE_Name	6-[2-(1~{H}-indol-6-yl)ethyl]pyridin-2-amine
SMILES	c1cc(nc(c1)N)CCc2ccc3cc[nH]c3c2
Canonical_SMILES	Nc1cccc(n1)CCc1ccc2c(c1)[nH]cc2
InChI	1/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)/f/h16H2
InChI_3D	1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)
AuxInfo	1/1/N:1,4,5,3,14,2,15,6,8,7,10,9,12,11,13,18,17,16/F:m/rA:33nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d6;s2s6;s3d7;s7d9;s4;d5;s10;s12s14;d12s13;s8s11;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s18;s18;/rC:-4.3376,2.4878,0;.868,-.4978,0;;-3.47,1.9904,0;-4.3464,3.4878,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-2.6025,2.4981,0;-3.4789,3.9955,0;-.8675,1.5032,0;-1.735,2.0007,0;-2.6025,3.5033,0;2.6938,1.3169,0;-3.4877,4.9955,0;-4.7691,2.2353,0;.8677,-.9978,0;-.4327,-.2506,0;-3.4678,1.4904,0;-4.7812,3.7346,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.9837,1.5669,0;-1.4863,2.4344,0;2.8483,1.7924,0;-3.0569,5.2493,0;-3.9229,5.2416,0;
Duplicates	DB07206
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07206.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07206.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07206.sdf