CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07243_p7 (6647)

Formula C₁₆H₂₀N₃O₂

MW 286.35

InChIKey WQGFCATXRXQKNB-ZHSVIWDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.497

PSA 59.42

MR 84.5679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.79479

PM7_Total_Energy_ev -3377.80485

PM7_Electronic_Energy_ev -25594.48691

PM7_Dipole_Debye 18.41677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.558

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 298.16

PM7_COSMO_Volue_cubic_ang 344.37

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 11.558

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -7.582

PM7_Electronigativity_ev 7.582

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 7.229215794768612

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

SMILES c1cc2c(c[nH]c2nc1)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES O=C(c1c[nH]c2c1cccn2)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2C

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)/p+1/fC16H20N3O2/h18-19H/q+1

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)/p+1/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:41cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;7.8651,-1.1162,0;7.2892,-1.9337,0;6.2756,1.3625,0;5.923,.5766,0;7.5622,.7076,0;6.9819,-.3043,0;4.6501,.7268,0;9.8063,.6616,0;.868,-1.5037,0;2.6938,-1.3184,0;8.936,1.1542,0;2.3337,2.0052,0;3.981,1.4699,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;8.1845,-1.5009,0;8.3199,-.9083,0;6.8375,-2.1482,0;7.6114,-2.3161,0;6.6028,1.7406,0;5.9871,1.7708,0;5.553,.2404,0;5.9339,.0767,0;7.6013,1.2061,0;6.5509,-.5578,0;4.4203,.2827,0;9.56,.2265,0;10.0526,1.0968,0;10.2415,.4154,0;2.8483,-1.7939,0;8.9861,1.6517,0;

Duplicates DB07243_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p7.sdf

Formula	C₁₆H₂₀N₃O₂
MW	286.35
InChIKey	WQGFCATXRXQKNB-ZHSVIWDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.497
PSA	59.42
MR	84.5679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.79479
PM7_Total_Energy_ev	-3377.80485
PM7_Electronic_Energy_ev	-25594.48691
PM7_Dipole_Debye	18.41677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.558
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	298.16
PM7_COSMO_Volue_cubic_ang	344.37
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	11.558
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-7.582
PM7_Electronigativity_ev	7.582
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	7.229215794768612
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1~{H}-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILES	c1cc2c(c[nH]c2nc1)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	O=C(c1c[nH]c2c1cccn2)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2C
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)/p+1/fC16H20N3O2/h18-19H/q+1
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)/p+1/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:41cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;7.8651,-1.1162,0;7.2892,-1.9337,0;6.2756,1.3625,0;5.923,.5766,0;7.5622,.7076,0;6.9819,-.3043,0;4.6501,.7268,0;9.8063,.6616,0;.868,-1.5037,0;2.6938,-1.3184,0;8.936,1.1542,0;2.3337,2.0052,0;3.981,1.4699,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7858,-.5036,0;8.1845,-1.5009,0;8.3199,-.9083,0;6.8375,-2.1482,0;7.6114,-2.3161,0;6.6028,1.7406,0;5.9871,1.7708,0;5.553,.2404,0;5.9339,.0767,0;7.6013,1.2061,0;6.5509,-.5578,0;4.4203,.2827,0;9.56,.2265,0;10.0526,1.0968,0;10.2415,.4154,0;2.8483,-1.7939,0;8.9861,1.6517,0;
Duplicates	DB07243_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07243_p7.sdf