CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11699_p7 (9403)

Formula C₁₇H₂₁N₂O₂

MW 285.37

InChIKey ZNRGQMMCGHDTEI-LMAHJLOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.102

PSA 46.53

MR 86.7729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.89883

PM7_Total_Energy_ev -3328.20648

PM7_Electronic_Energy_ev -25498.14465

PM7_Dipole_Debye 17.29932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 302.52

PM7_COSMO_Volue_cubic_ang 349.94

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -7.2445

PM7_Electronigativity_ev 7.2445

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 7.07983006205315

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

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2

InChI 1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/fC17H21N2O2/h19H/q+1

InChI_3D 1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+

AuxInfo 1/1/N:17,1,2,3,4,10,11,12,13,5,14,15,16,6,7,8,9,18,19,20,21/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;;;s10s12;s11s13;s12s13;;s5s8;s14s15s17;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;7.762,-1.1275,0;7.3268,-.2272,0;5.7902,-3.3144,0;5.5702,-2.4816,0;7.1663,-2.8777,0;6.7584,-1.7848,0;4.2899,-2.4226,0;9.3879,-3.1976,0;2.6938,1.3169,0;8.4491,-3.5419,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;8.1397,-.8,0;8.1768,-1.4067,0;6.916,.058,0;7.7069,.0977,0;6.0515,-3.7408,0;5.4391,-3.6704,0;5.2598,-2.0896,0;5.6624,-1.9902,0;7.1237,-3.3759,0;6.3744,-1.4646,0;3.8993,-2.7348,0;9.2158,-2.7282,0;9.5601,-3.667,0;9.8573,-3.0254,0;2.8483,1.7924,0;8.4175,-4.0409,0;

Duplicates DB11699_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p7.sdf

Formula	C₁₇H₂₁N₂O₂
MW	285.37
InChIKey	ZNRGQMMCGHDTEI-LMAHJLOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.102
PSA	46.53
MR	86.7729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.89883
PM7_Total_Energy_ev	-3328.20648
PM7_Electronic_Energy_ev	-25498.14465
PM7_Dipole_Debye	17.29932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	302.52
PM7_COSMO_Volue_cubic_ang	349.94
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-7.2445
PM7_Electronigativity_ev	7.2445
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	7.07983006205315
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1~{H}-indole-3-carboxylate
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccc2
InChI	1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/fC17H21N2O2/h19H/q+1
InChI_3D	1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+
AuxInfo	1/1/N:17,1,2,3,4,10,11,12,13,5,14,15,16,6,7,8,9,18,19,20,21/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;;;s10s12;s11s13;s12s13;;s5s8;s14s15s17;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;7.762,-1.1275,0;7.3268,-.2272,0;5.7902,-3.3144,0;5.5702,-2.4816,0;7.1663,-2.8777,0;6.7584,-1.7848,0;4.2899,-2.4226,0;9.3879,-3.1976,0;2.6938,1.3169,0;8.4491,-3.5419,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;8.1397,-.8,0;8.1768,-1.4067,0;6.916,.058,0;7.7069,.0977,0;6.0515,-3.7408,0;5.4391,-3.6704,0;5.2598,-2.0896,0;5.6624,-1.9902,0;7.1237,-3.3759,0;6.3744,-1.4646,0;3.8993,-2.7348,0;9.2158,-2.7282,0;9.5601,-3.667,0;9.8573,-3.0254,0;2.8483,1.7924,0;8.4175,-4.0409,0;
Duplicates	DB11699_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p7.sdf