CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00298_p7 (264)

Formula C₁₉H₂₈N₅

MW 326.46

InChIKey RFWZESUMWJKKRN-NWAAASAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.5046

PSA 38.39

MR 105.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.36633

PM7_Total_Energy_ev -3635.38679

PM7_Electronic_Energy_ev -29863.63344

PM7_Dipole_Debye 6.26866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.65

PM7_LUMO_Energy_ev -3.721

PM7_COSMO_Area_square_ang 369.3

PM7_COSMO_Volue_cubic_ang 423.99

PM7_Electron_Affinity_ev 3.721

PM7_Ionization_Energy_ev 11.65

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -7.6855

PM7_Electronigativity_ev 7.6855

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 7.449477897591121

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

SMILES c1ccc(c(c1)C)N2CC[NH+](CC2)CCc3nnc4n3CCCC4

Canonical_SMILES Cc1ccccc1N1CC[NH+](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/p+1/fC19H28N5/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:1.9632,9.5347,0;1.3467,8.7473,0;2.9541,9.4002,0;1.725,7.816,0;3.3325,8.469,0;2.7198,7.6721,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.4798,5.9582,0;4.0871,6.6111,0;2.8581,5.027,0;4.4654,5.6799,0;5.0666,8.2338,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;3.0962,6.7456,0;3.8527,4.8832,0;1.775,9.9979,0;.8515,8.8166,0;3.2607,9.7953,0;1.4168,7.4223,0;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;2.1452,6.3297,0;2.0561,5.6928,0;4.5759,6.7164,0;4.0678,7.1107,0;2.369,4.923,0;2.8746,4.5272,0;4.8021,5.3102,0;4.8884,5.9464,0;4.9994,7.7383,0;5.1338,8.7293,0;5.562,8.1666,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7874,3.0644,0;2.8364,3.3734,0;4.2951,4.6502,0;

Duplicates DB00298_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p7.sdf

Formula	C₁₉H₂₈N₅
MW	326.46
InChIKey	RFWZESUMWJKKRN-NWAAASAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.5046
PSA	38.39
MR	105.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.36633
PM7_Total_Energy_ev	-3635.38679
PM7_Electronic_Energy_ev	-29863.63344
PM7_Dipole_Debye	6.26866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.65
PM7_LUMO_Energy_ev	-3.721
PM7_COSMO_Area_square_ang	369.3
PM7_COSMO_Volue_cubic_ang	423.99
PM7_Electron_Affinity_ev	3.721
PM7_Ionization_Energy_ev	11.65
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-7.6855
PM7_Electronigativity_ev	7.6855
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	7.449477897591121
OPENEYE_Name	3-[2-[4-(o-tolyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILES	c1ccc(c(c1)C)N2CC[NH+](CC2)CCc3nnc4n3CCCC4
Canonical_SMILES	Cc1ccccc1N1CC[NH+](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/p+1/fC19H28N5/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:1.9632,9.5347,0;1.3467,8.7473,0;2.9541,9.4002,0;1.725,7.816,0;3.3325,8.469,0;2.7198,7.6721,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.4798,5.9582,0;4.0871,6.6111,0;2.8581,5.027,0;4.4654,5.6799,0;5.0666,8.2338,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,1.0058,0;3.0962,6.7456,0;3.8527,4.8832,0;1.775,9.9979,0;.8515,8.8166,0;3.2607,9.7953,0;1.4168,7.4223,0;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;2.1452,6.3297,0;2.0561,5.6928,0;4.5759,6.7164,0;4.0678,7.1107,0;2.369,4.923,0;2.8746,4.5272,0;4.8021,5.3102,0;4.8884,5.9464,0;4.9994,7.7383,0;5.1338,8.7293,0;5.562,8.1666,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7874,3.0644,0;2.8364,3.3734,0;4.2951,4.6502,0;
Duplicates	DB00298_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00298_p7.sdf