CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09039_p7 (8684)

Formula C₂₃H₃₇N₂O₄

MW 405.56

InChIKey FJZZPCZKBUKGGU-SJOORKNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.9753

PSA 72.23

MR 119.399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.5449

PM7_Total_Energy_ev -4872.77619

PM7_Electronic_Energy_ev -46117.0737

PM7_Dipole_Debye 14.30032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -3.416

PM7_COSMO_Area_square_ang 419.87

PM7_COSMO_Volue_cubic_ang 535.83

PM7_Electron_Affinity_ev 3.416

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -7.3425

PM7_Electronigativity_ev 7.3425

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 6.865186075385203

OPENEYE_Name ~{N}-[(1~{R},2~{R})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)ethyl]octanamide

SMILES c1cc2c(cc1C(C(C[NH+]3CCCC3)NC(=O)CCCCCCC)O)OCCO2

Canonical_SMILES CCCCCCCC(=O)N[C@@H]([C@@H](c1ccc2c(c1)OCCO2)O)C[NH+]1CCCC1

InChI 1/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/fC23H37N2O4/h24-25H/q+1

InChI_3D 1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/t19-,23-/m1/s1

AuxInfo 1/1/N:14,16,18,20,19,17,8,9,15,1,2,10,11,12,13,3,21,4,23,5,6,7,22,25,24,26,29,27,28/E:(7,8)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;s12;;s7;s14;s15;s16;s17;s18s19;;s4;s21s22;s10s11s21;s7s23;d7;s5s12;s6s13;s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s29;s24;/rC:-2.3779,6.0232,0;-3.0491,6.772,0;-3.6637,4.8569,0;-2.6852,5.0656,0;-4.0306,6.5537,0;-4.3392,5.5965,0;.3497,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.6845,7.0868,0;-5.9931,6.1296,0;5.5415,8.6412,0;1.0914,4.6168,0;4.7998,7.9705,0;1.8331,5.2875,0;4.0581,7.2997,0;2.5748,5.9583,0;3.3165,6.629,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;.5597,2.9683,0;-4.6998,7.3006,0;-5.3169,5.3863,0;-2.7562,3.6532,0;-1.8889,6.1275,0;-2.8963,7.248,0;-3.8164,4.3808,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7038,7.5865,0;-6.1799,7.1549,0;-6.4353,6.3629,0;-6.2993,5.7344,0;5.2062,9.0121,0;5.8769,8.2704,0;5.9124,8.9766,0;1.4267,4.2459,0;.756,4.9876,0;4.4645,8.3413,0;5.1352,7.5996,0;2.1684,4.9167,0;1.4977,5.6584,0;3.7228,7.6706,0;4.3935,6.9289,0;2.9101,5.5874,0;2.2394,6.3291,0;2.9811,6.9998,0;3.6518,6.2582,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-.7071,4.7418,0;-2.6512,3.1644,0;.835,1.9145,0;

Duplicates DB09039_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p7.sdf

Formula	C₂₃H₃₇N₂O₄
MW	405.56
InChIKey	FJZZPCZKBUKGGU-SJOORKNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.9753
PSA	72.23
MR	119.399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.5449
PM7_Total_Energy_ev	-4872.77619
PM7_Electronic_Energy_ev	-46117.0737
PM7_Dipole_Debye	14.30032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-3.416
PM7_COSMO_Area_square_ang	419.87
PM7_COSMO_Volue_cubic_ang	535.83
PM7_Electron_Affinity_ev	3.416
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-7.3425
PM7_Electronigativity_ev	7.3425
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	6.865186075385203
OPENEYE_Name	~{N}-[(1~{R},2~{R})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)ethyl]octanamide
SMILES	c1cc2c(cc1C(C(C[NH+]3CCCC3)NC(=O)CCCCCCC)O)OCCO2
Canonical_SMILES	CCCCCCCC(=O)N[C@@H]([C@@H](c1ccc2c(c1)OCCO2)O)C[NH+]1CCCC1
InChI	1/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/fC23H37N2O4/h24-25H/q+1
InChI_3D	1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/t19-,23-/m1/s1
AuxInfo	1/1/N:14,16,18,20,19,17,8,9,15,1,2,10,11,12,13,3,21,4,23,5,6,7,22,25,24,26,29,27,28/E:(7,8)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;s12;;s7;s14;s15;s16;s17;s18s19;;s4;s21s22;s10s11s21;s7s23;d7;s5s12;s6s13;s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s29;s24;/rC:-2.3779,6.0232,0;-3.0491,6.772,0;-3.6637,4.8569,0;-2.6852,5.0656,0;-4.0306,6.5537,0;-4.3392,5.5965,0;.3497,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.6845,7.0868,0;-5.9931,6.1296,0;5.5415,8.6412,0;1.0914,4.6168,0;4.7998,7.9705,0;1.8331,5.2875,0;4.0581,7.2997,0;2.5748,5.9583,0;3.3165,6.629,0;-.673,2.8406,0;-2.0145,4.3239,0;-1.3437,3.5823,0;.5008,1.5426,0;-.602,4.253,0;.5597,2.9683,0;-4.6998,7.3006,0;-5.3169,5.3863,0;-2.7562,3.6532,0;-1.8889,6.1275,0;-2.8963,7.248,0;-3.8164,4.3808,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7038,7.5865,0;-6.1799,7.1549,0;-6.4353,6.3629,0;-6.2993,5.7344,0;5.2062,9.0121,0;5.8769,8.2704,0;5.9124,8.9766,0;1.4267,4.2459,0;.756,4.9876,0;4.4645,8.3413,0;5.1352,7.5996,0;2.1684,4.9167,0;1.4977,5.6584,0;3.7228,7.6706,0;4.3935,6.9289,0;2.9101,5.5874,0;2.2394,6.3291,0;2.9811,6.9998,0;3.6518,6.2582,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-.7071,4.7418,0;-2.6512,3.1644,0;.835,1.9145,0;
Duplicates	DB09039_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p7.sdf