CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07243_p0 (6646)

Formula C₁₆H₁₉N₃O₂

MW 285.35

InChIKey WQGFCATXRXQKNB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.2828

PSA 58.22

MR 83.6052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.61764

PM7_Total_Energy_ev -3370.53048

PM7_Electronic_Energy_ev -25208.90229

PM7_Dipole_Debye 3.6955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 296.32

PM7_COSMO_Volue_cubic_ang 340.43

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.8595703125

OPENEYE_Name [(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1~{H}-pyrrolo[2,3-b]pyridine-3-carboxylate

SMILES c1cc2c(c[nH]c2nc1)C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccn2

InChI 1/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+

AuxInfo 1/1/N:16,1,2,9,10,3,11,12,4,13,14,15,5,6,7,8,17,18,19,20,21/E:(4,5)(7,8)(10,11)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;s6;;s9;;;s9s11;s10s12;s11s12;;d3s7;s4s7;s13s14s16;d8;s8s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s18;/rC:;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;4.8305,5.9474,0;3.9718,6.46,0;4.3864,3.0365,0;3.7446,3.6111,0;5.2954,4.158,0;4.3537,4.8465,0;2.6428,2.9563,0;7.7304,4.2499,0;.868,-1.5037,0;2.6938,-1.3184,0;6.7321,4.3087,0;3.981,1.4699,0;2.3337,2.0052,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;4.9658,6.4287,0;5.3305,5.9424,0;3.472,6.4723,0;4.1107,6.9404,0;4.839,2.8241,0;4.2888,2.5461,0;3.2698,3.7678,0;3.5513,4.0722,0;5.5338,3.7185,0;3.8569,4.9028,0;2.2523,3.2685,0;7.7598,4.749,0;7.7009,3.7507,0;8.2295,4.2204,0;2.8483,-1.7939,0;

Duplicates DB07243_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p0.sdf

Formula	C₁₆H₁₉N₃O₂
MW	285.35
InChIKey	WQGFCATXRXQKNB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.2828
PSA	58.22
MR	83.6052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.61764
PM7_Total_Energy_ev	-3370.53048
PM7_Electronic_Energy_ev	-25208.90229
PM7_Dipole_Debye	3.6955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	296.32
PM7_COSMO_Volue_cubic_ang	340.43
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.8595703125
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1~{H}-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILES	c1cc2c(c[nH]c2nc1)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccn2
InChI	1/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
AuxInfo	1/1/N:16,1,2,9,10,3,11,12,4,13,14,15,5,6,7,8,17,18,19,20,21/E:(4,5)(7,8)(10,11)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;s6;;s9;;;s9s11;s10s12;s11s12;;d3s7;s4s7;s13s14s16;d8;s8s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s18;/rC:;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;4.8305,5.9474,0;3.9718,6.46,0;4.3864,3.0365,0;3.7446,3.6111,0;5.2954,4.158,0;4.3537,4.8465,0;2.6428,2.9563,0;7.7304,4.2499,0;.868,-1.5037,0;2.6938,-1.3184,0;6.7321,4.3087,0;3.981,1.4699,0;2.3337,2.0052,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;4.9658,6.4287,0;5.3305,5.9424,0;3.472,6.4723,0;4.1107,6.9404,0;4.839,2.8241,0;4.2888,2.5461,0;3.2698,3.7678,0;3.5513,4.0722,0;5.5338,3.7185,0;3.8569,4.9028,0;2.2523,3.2685,0;7.7598,4.749,0;7.7009,3.7507,0;8.2295,4.2204,0;2.8483,-1.7939,0;
Duplicates	DB07243_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p0.sdf