CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16893_s0_p7 (13197)

Formula C₁₇H₂₅N₂O₂

MW 289.4

InChIKey MRNMYWNBLVJWKG-IVKGNGPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.1387

PSA 56.76

MR 87.8376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.01481

PM7_Total_Energy_ev -3382.77579

PM7_Electronic_Energy_ev -26925.6617

PM7_Dipole_Debye 12.7024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.214

PM7_LUMO_Energy_ev -3.419

PM7_COSMO_Area_square_ang 306.27

PM7_COSMO_Volue_cubic_ang 375.67

PM7_Electron_Affinity_ev 3.419

PM7_Ionization_Energy_ev 12.214

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -7.8165

PM7_Electronigativity_ev 7.8165

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 6.946864383172257

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

SMILES c1cc(ccc1C(=O)N)OCCC[NH+]2CC3CCCC3C2

Canonical_SMILES NC(=O)c1ccc(cc1)OCCC[N@@H+]1C[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)/p+1/fC17H25N2O2/h19H,18H2/q+1

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)/p+1/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:46cCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:8.7463,1.536,0;9.2907,3.1834,0;7.7918,1.8515,0;8.3363,3.4988,0;9.4909,2.2036,0;7.582,2.8345,0;10.4404,1.8898,0;;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;5.1395,1.8176,0;4.393,1.1522,0;5.886,2.4829,0;3.0866,-.0122,0;11.1869,2.5551,0;10.6433,.9106,0;6.6325,3.1483,0;8.8485,1.0466,0;9.6645,3.5155,0;7.4196,1.5177,0;8.2363,3.9887,0;-.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;4.8068,2.1908,0;5.4722,1.4443,0;4.7257,.7789,0;4.0603,1.5255,0;5.5533,2.8562,0;6.2187,2.1097,0;11.0854,3.0447,0;11.6616,2.3982,0;3.4565,-.3486,0;

Duplicates DB16893_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p7.sdf

Formula	C₁₇H₂₅N₂O₂
MW	289.4
InChIKey	MRNMYWNBLVJWKG-IVKGNGPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.1387
PSA	56.76
MR	87.8376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.01481
PM7_Total_Energy_ev	-3382.77579
PM7_Electronic_Energy_ev	-26925.6617
PM7_Dipole_Debye	12.7024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.214
PM7_LUMO_Energy_ev	-3.419
PM7_COSMO_Area_square_ang	306.27
PM7_COSMO_Volue_cubic_ang	375.67
PM7_Electron_Affinity_ev	3.419
PM7_Ionization_Energy_ev	12.214
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-7.8165
PM7_Electronigativity_ev	7.8165
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	6.946864383172257
OPENEYE_Name	4-[3-[(3~{a}~{S},6~{a}~{R})-1,2,3,3~{a},4,5,6,6~{a}-octahydrocyclopenta[c]pyrrol-2-ium-2-yl]propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCC[NH+]2CC3CCCC3C2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCCC[N@@H+]1C[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)/p+1/fC17H25N2O2/h19H,18H2/q+1
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)/p+1/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:46cCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:8.7463,1.536,0;9.2907,3.1834,0;7.7918,1.8515,0;8.3363,3.4988,0;9.4909,2.2036,0;7.582,2.8345,0;10.4404,1.8898,0;;.5916,.8063,0;.5841,-.8118,0;2.4997,.8042,0;2.4914,-.8227,0;1.5412,.4929,0;1.5367,-.5072,0;5.1395,1.8176,0;4.393,1.1522,0;5.886,2.4829,0;3.0866,-.0122,0;11.1869,2.5551,0;10.6433,.9106,0;6.6325,3.1483,0;8.8485,1.0466,0;9.6645,3.5155,0;7.4196,1.5177,0;8.2363,3.9887,0;-.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;4.8068,2.1908,0;5.4722,1.4443,0;4.7257,.7789,0;4.0603,1.5255,0;5.5533,2.8562,0;6.2187,2.1097,0;11.0854,3.0447,0;11.6616,2.3982,0;3.4565,-.3486,0;
Duplicates	DB16893_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16893_s0_p7.sdf