CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11699_p0 (9402)

Formula C₁₇H₂₀N₂O₂

MW 284.36

InChIKey ZNRGQMMCGHDTEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 2.8878

PSA 45.33

MR 85.8102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.94007

PM7_Total_Energy_ev -3320.86404

PM7_Electronic_Energy_ev -25107.56225

PM7_Dipole_Debye 5.6777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 300.58

PM7_COSMO_Volue_cubic_ang 346.11

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.5424580504942242

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

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CN1[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

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/t11-,12+,13+

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;4.2781,-6.1284,0;5.2741,-6.0384,0;2.9265,-3.5124,0;3.7834,-3.6,0;2.8502,-4.954,0;4.0167,-4.9575,0;4.2899,-2.4226,0;.9342,-6.4595,0;2.6938,1.3169,0;1.7765,-5.9204,0;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;4.4515,-6.5973,0;3.8707,-6.4182,0;5.6857,-5.7545,0;5.4441,-6.5086,0;2.4354,-3.6066,0;2.7171,-3.0583,0;4.2596,-3.4477,0;4.2108,-3.8594,0;2.399,-4.7386,0;4.4517,-4.711,0;4.7893,-2.4456,0;1.2038,-6.8806,0;.6647,-6.0384,0;.5131,-6.7291,0;2.8483,1.7924,0;

Duplicates DB11699_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p0.sdf

Formula	C₁₇H₂₀N₂O₂
MW	284.36
InChIKey	ZNRGQMMCGHDTEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	2.8878
PSA	45.33
MR	85.8102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.94007
PM7_Total_Energy_ev	-3320.86404
PM7_Electronic_Energy_ev	-25107.56225
PM7_Dipole_Debye	5.6777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	300.58
PM7_COSMO_Volue_cubic_ang	346.11
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.5424580504942242
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1~{H}-indole-3-carboxylate
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[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
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/t11-,12+,13+
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;4.2781,-6.1284,0;5.2741,-6.0384,0;2.9265,-3.5124,0;3.7834,-3.6,0;2.8502,-4.954,0;4.0167,-4.9575,0;4.2899,-2.4226,0;.9342,-6.4595,0;2.6938,1.3169,0;1.7765,-5.9204,0;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;4.4515,-6.5973,0;3.8707,-6.4182,0;5.6857,-5.7545,0;5.4441,-6.5086,0;2.4354,-3.6066,0;2.7171,-3.0583,0;4.2596,-3.4477,0;4.2108,-3.8594,0;2.399,-4.7386,0;4.4517,-4.711,0;4.7893,-2.4456,0;1.2038,-6.8806,0;.6647,-6.0384,0;.5131,-6.7291,0;2.8483,1.7924,0;
Duplicates	DB11699_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11699_p0.sdf