CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00298_p0 (263)

Formula C₁₉H₂₇N₅

MW 325.46

InChIKey RFWZESUMWJKKRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.2904

PSA 37.19

MR 104.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.61623

PM7_Total_Energy_ev -3628.02591

PM7_Electronic_Energy_ev -29747.37424

PM7_Dipole_Debye 7.36528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev 0.282

PM7_COSMO_Area_square_ang 365.28

PM7_COSMO_Volue_cubic_ang 420.76

PM7_Electron_Affinity_ev -0.282

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 1.8794873097920781

OPENEYE_Name 3-[2-[4-(o-tolyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

SMILES c1ccc(c(c1)C)N2CCN(CC2)CCc3nnc4n3CCCC4

Canonical_SMILES Cc1ccccc1N1CCN(CC1)CCc1nnc2n1CCCC2

InChI 1/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3

InChI_3D 1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3

AuxInfo 1/0/N:17,1,2,10,11,3,4,9,18,12,19,15,16,13,14,5,6,7,8,20,21,24,23,22/E:(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;;;s13;s14;s5;s8;s18;d7;d8s20;s7s8s12;s6s13s14;s15s16s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:5.1726,8.9448,0;4.1938,8.7397,0;5.8438,8.2035,0;3.8831,7.7837,0;5.5332,7.2475,0;4.5513,7.0328,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.2635,5.8766,0;4.9134,5.3404,0;2.9529,4.9207,0;4.6027,4.3845,0;6.2045,6.5063,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;4.2422,6.0817,0;3.621,4.1699,0;5.3271,9.4203,0;3.8598,9.1118,0;6.3328,8.3082,0;3.3937,7.6812,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.247,6.3763,0;2.7684,5.9466,0;5.355,5.1061,0;5.2205,5.735,0;2.5118,5.1563,0;2.6435,4.5279,0;4.6221,3.8849,0;5.098,4.3159,0;6.5751,6.842,0;5.8339,6.1707,0;6.5401,6.1357,0;2.5273,2.4224,0;3.4784,2.1133,0;2.8364,3.3734,0;3.7874,3.0644,0;

Duplicates DB00298_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p0.sdf

Formula	C₁₉H₂₇N₅
MW	325.46
InChIKey	RFWZESUMWJKKRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.2904
PSA	37.19
MR	104.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.61623
PM7_Total_Energy_ev	-3628.02591
PM7_Electronic_Energy_ev	-29747.37424
PM7_Dipole_Debye	7.36528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	0.282
PM7_COSMO_Area_square_ang	365.28
PM7_COSMO_Volue_cubic_ang	420.76
PM7_Electron_Affinity_ev	-0.282
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	1.8794873097920781
OPENEYE_Name	3-[2-[4-(o-tolyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILES	c1ccc(c(c1)C)N2CCN(CC2)CCc3nnc4n3CCCC4
Canonical_SMILES	Cc1ccccc1N1CCN(CC1)CCc1nnc2n1CCCC2
InChI	1/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3
InChI_3D	1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3
AuxInfo	1/0/N:17,1,2,10,11,3,4,9,18,12,19,15,16,13,14,5,6,7,8,20,21,24,23,22/E:(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s10;s11;;;s13;s14;s5;s8;s18;d7;d8s20;s7s8s12;s6s13s14;s15s16s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:5.1726,8.9448,0;4.1938,8.7397,0;5.8438,8.2035,0;3.8831,7.7837,0;5.5332,7.2475,0;4.5513,7.0328,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.2635,5.8766,0;4.9134,5.3404,0;2.9529,4.9207,0;4.6027,4.3845,0;6.2045,6.5063,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;4.2422,6.0817,0;3.621,4.1699,0;5.3271,9.4203,0;3.8598,9.1118,0;6.3328,8.3082,0;3.3937,7.6812,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.247,6.3763,0;2.7684,5.9466,0;5.355,5.1061,0;5.2205,5.735,0;2.5118,5.1563,0;2.6435,4.5279,0;4.6221,3.8849,0;5.098,4.3159,0;6.5751,6.842,0;5.8339,6.1707,0;6.5401,6.1357,0;2.5273,2.4224,0;3.4784,2.1133,0;2.8364,3.3734,0;3.7874,3.0644,0;
Duplicates	DB00298_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p0.sdf