CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16893_s0_p0 (13196)

Formula C₁₇H₂₄N₂O₂

MW 288.39

InChIKey MRNMYWNBLVJWKG-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.9245

PSA 55.56

MR 86.8749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.29102

PM7_Total_Energy_ev -3375.20276

PM7_Electronic_Energy_ev -25283.38657

PM7_Dipole_Debye 6.3378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 325.68

PM7_COSMO_Volue_cubic_ang 369.57

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.300582712889716

OPENEYE_Name 4-[3-[(3~{a}~{S},6~{a}~{R})-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]propoxy]benzamide

SMILES c1cc(ccc1C(=O)N)OCCCN2CC3CCCC3C2

Canonical_SMILES NC(=O)c1ccc(cc1)OCCCN1C[C@@H]2[C@H](C1)CCC2

InChI 1/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)/f/h18H2

InChI_3D 1S/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)/t14-,15+

AuxInfo 1/1/N:8,15,9,10,1,2,3,4,16,17,11,12,5,13,14,6,7,19,18,20,21/E:(3,4)(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;;;s9s11;s10s12s13;;s15;s15;s11s12s16;s7;d7;s6s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:9.0854,-1.7851,0;7.5785,-2.645,0;8.5872,-.912,0;7.0803,-1.7719,0;8.5785,-2.6471,0;7.5822,-.901,0;9.0741,-3.5157,0;;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;5.0866,-.0223,0;4.0866,-.0173,0;6.0866,-.0274,0;3.0866,-.0122,0;8.5698,-4.3792,0;10.0741,-3.5207,0;7.0865,-.0325,0;9.5854,-1.7883,0;7.3269,-3.0771,0;8.8407,-.481,0;6.5803,-1.7708,0;-.3731,-.3328,0;-.37,.3363,0;.1598,1.0583,0;.7971,1.2621,0;.7853,-1.2695,0;.1499,-1.0598,0;2.2971,1.2613,0;2.9336,1.0527,0;2.9231,-1.0749,0;2.2857,-1.2784,0;1.945,.1981,0;1.1335,-.2115,0;5.0891,.4777,0;5.084,-.5223,0;4.0841,-.5173,0;4.0891,.4827,0;6.0891,.4726,0;6.084,-.5274,0;8.0698,-4.3766,0;8.8176,-4.8134,0;

Duplicates DB16893_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p0.sdf

Formula	C₁₇H₂₄N₂O₂
MW	288.39
InChIKey	MRNMYWNBLVJWKG-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.9245
PSA	55.56
MR	86.8749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.29102
PM7_Total_Energy_ev	-3375.20276
PM7_Electronic_Energy_ev	-25283.38657
PM7_Dipole_Debye	6.3378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	325.68
PM7_COSMO_Volue_cubic_ang	369.57
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.300582712889716
OPENEYE_Name	4-[3-[(3~{a}~{S},6~{a}~{R})-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrol-2-yl]propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCCN2CC3CCCC3C2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCCCN1C[C@@H]2[C@H](C1)CCC2
InChI	1/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)/f/h18H2
InChI_3D	1S/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)/t14-,15+
AuxInfo	1/1/N:8,15,9,10,1,2,3,4,16,17,11,12,5,13,14,6,7,19,18,20,21/E:(3,4)(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;;;s9s11;s10s12s13;;s15;s15;s11s12s16;s7;d7;s6s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;/rC:9.0854,-1.7851,0;7.5785,-2.645,0;8.5872,-.912,0;7.0803,-1.7719,0;8.5785,-2.6471,0;7.5822,-.901,0;9.0741,-3.5157,0;;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;5.0866,-.0223,0;4.0866,-.0173,0;6.0866,-.0274,0;3.0866,-.0122,0;8.5698,-4.3792,0;10.0741,-3.5207,0;7.0865,-.0325,0;9.5854,-1.7883,0;7.3269,-3.0771,0;8.8407,-.481,0;6.5803,-1.7708,0;-.3731,-.3328,0;-.37,.3363,0;.1598,1.0583,0;.7971,1.2621,0;.7853,-1.2695,0;.1499,-1.0598,0;2.2971,1.2613,0;2.9336,1.0527,0;2.9231,-1.0749,0;2.2857,-1.2784,0;1.945,.1981,0;1.1335,-.2115,0;5.0891,.4777,0;5.084,-.5223,0;4.0841,-.5173,0;4.0891,.4827,0;6.0891,.4726,0;6.084,-.5274,0;8.0698,-4.3766,0;8.8176,-4.8134,0;
Duplicates	DB16893_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p0.sdf