CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07364 (6798)

Formula C₁₆H₁₇N₃O

MW 267.33

InChIKey PRIGRJPRGZCFAS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.6731

PSA 61.8

MR 80.7347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.80191

PM7_Total_Energy_ev -3047.91628

PM7_Electronic_Energy_ev -21537.71315

PM7_Dipole_Debye 2.99101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 302.14

PM7_COSMO_Volue_cubic_ang 327.84

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.009833426721454

OPENEYE_Name 4-(7-butyl-5~{H}-pyrrolo[2,3-b]pyrazin-6-yl)phenol

SMILES c1cc(ccc1c2c(c3c([nH]2)nccn3)CCCC)O

Canonical_SMILES CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)O

InChI 1/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)

AuxInfo 1/1/N:13,15,16,14,1,2,3,4,5,6,7,10,8,11,9,12,17,18,19,20/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s8;s3d4;s7d8;s9;;s8;s13;s14s15;s5d9;s6d12;s11s12;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;3.93,4.1152,0;3.0029,1.262,0;3.621,3.1641,0;3.3119,2.2131,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;2.5273,1.4166,0;3.4784,1.1075,0;4.0965,3.0096,0;3.1454,3.3187,0;2.8364,2.3676,0;3.7874,2.0586,0;2.8483,-1.7939,0;7.5462,-.0703,0;

Duplicates DB07364

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07364.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07364.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07364.sdf

Formula	C₁₆H₁₇N₃O
MW	267.33
InChIKey	PRIGRJPRGZCFAS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.6731
PSA	61.8
MR	80.7347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.80191
PM7_Total_Energy_ev	-3047.91628
PM7_Electronic_Energy_ev	-21537.71315
PM7_Dipole_Debye	2.99101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	302.14
PM7_COSMO_Volue_cubic_ang	327.84
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.009833426721454
OPENEYE_Name	4-(7-butyl-5~{H}-pyrrolo[2,3-b]pyrazin-6-yl)phenol
SMILES	c1cc(ccc1c2c(c3c([nH]2)nccn3)CCCC)O
Canonical_SMILES	CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)O
InChI	1/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
AuxInfo	1/1/N:13,15,16,14,1,2,3,4,5,6,7,10,8,11,9,12,17,18,19,20/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s8;s3d4;s7d8;s9;;s8;s13;s14s15;s5d9;s6d12;s11s12;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;1.736,0,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;3.93,4.1152,0;3.0029,1.262,0;3.621,3.1641,0;3.3119,2.2131,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;2.5273,1.4166,0;3.4784,1.1075,0;4.0965,3.0096,0;3.1454,3.3187,0;2.8364,2.3676,0;3.7874,2.0586,0;2.8483,-1.7939,0;7.5462,-.0703,0;
Duplicates	DB07364
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07364.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07364.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07364.sdf