CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09039_p0 (8683)

Formula C₂₃H₃₆N₂O₄

MW 404.55

InChIKey FJZZPCZKBUKGGU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.7611

PSA 71.03

MR 118.436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.70534

PM7_Total_Energy_ev -4865.23194

PM7_Electronic_Energy_ev -45611.38796

PM7_Dipole_Debye 2.70269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 419.72

PM7_COSMO_Volue_cubic_ang 534.42

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 2.189505612829324

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

SMILES c1cc2c(cc1C(C(CN3CCCC3)NC(=O)CCCCCCC)O)OCCO2

Canonical_SMILES CCCCCCCC(=O)N[C@@H]([C@@H](c1ccc2c(c1)OCCO2)O)CN1CCCC1

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)/f/h24H

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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.005,2.6685,0;-3.0105,2.6626,0;-2.0051,4.4045,0;-1.5023,3.5395,0;-3.5084,3.5363,0;-3.0067,4.4079,0;1.9964,4.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.0144,4.403,0;-4.5128,5.2747,0;8.9964,4.4216,0;2.9964,4.4124,0;7.9964,4.4201,0;3.9964,4.414,0;6.9964,4.4186,0;4.9964,4.4155,0;5.9964,4.417,0;.4993,2.5426,0;-.5023,3.5411,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.4951,5.2762,0;-4.5112,3.53,0;-3.5079,5.2733,0;-.5038,4.5411,0;-1.7537,2.2363,0;-3.2605,2.2296,0;-1.755,4.8375,0;.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;-5.3974,4.0816,0;-5.3977,4.7242,0;-4.9827,5.4455,0;-4.4257,5.7671,0;8.9972,3.9216,0;9.4964,4.4224,0;8.9956,4.9216,0;2.9957,4.9124,0;2.9972,3.9124,0;7.9956,4.9201,0;7.9972,3.9201,0;3.9972,3.914,0;3.9957,4.914,0;6.9956,4.9186,0;6.9972,3.9186,0;4.9972,3.9155,0;4.9956,4.9155,0;5.9956,4.917,0;5.9972,3.917,0;.9993,2.5434,0;-.0007,2.5418,0;-.5015,3.0411,0;.497,4.0426,0;1.7484,3.1115,0;-.0712,4.7917,0;

Duplicates DB09039_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p0.sdf

Formula	C₂₃H₃₆N₂O₄
MW	404.55
InChIKey	FJZZPCZKBUKGGU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.7611
PSA	71.03
MR	118.436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.70534
PM7_Total_Energy_ev	-4865.23194
PM7_Electronic_Energy_ev	-45611.38796
PM7_Dipole_Debye	2.70269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	419.72
PM7_COSMO_Volue_cubic_ang	534.42
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	2.189505612829324
OPENEYE_Name	~{N}-[(1~{R},2~{R})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(pyrrolidin-1-ylmethyl)ethyl]octanamide
SMILES	c1cc2c(cc1C(C(CN3CCCC3)NC(=O)CCCCCCC)O)OCCO2
Canonical_SMILES	CCCCCCCC(=O)N[C@@H]([C@@H](c1ccc2c(c1)OCCO2)O)CN1CCCC1
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)/f/h24H
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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.005,2.6685,0;-3.0105,2.6626,0;-2.0051,4.4045,0;-1.5023,3.5395,0;-3.5084,3.5363,0;-3.0067,4.4079,0;1.9964,4.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.0144,4.403,0;-4.5128,5.2747,0;8.9964,4.4216,0;2.9964,4.4124,0;7.9964,4.4201,0;3.9964,4.414,0;6.9964,4.4186,0;4.9964,4.4155,0;5.9964,4.417,0;.4993,2.5426,0;-.5023,3.5411,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.4951,5.2762,0;-4.5112,3.53,0;-3.5079,5.2733,0;-.5038,4.5411,0;-1.7537,2.2363,0;-3.2605,2.2296,0;-1.755,4.8375,0;.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;-5.3974,4.0816,0;-5.3977,4.7242,0;-4.9827,5.4455,0;-4.4257,5.7671,0;8.9972,3.9216,0;9.4964,4.4224,0;8.9956,4.9216,0;2.9957,4.9124,0;2.9972,3.9124,0;7.9956,4.9201,0;7.9972,3.9201,0;3.9972,3.914,0;3.9957,4.914,0;6.9956,4.9186,0;6.9972,3.9186,0;4.9972,3.9155,0;4.9956,4.9155,0;5.9956,4.917,0;5.9972,3.917,0;.9993,2.5434,0;-.0007,2.5418,0;-.5015,3.0411,0;.497,4.0426,0;1.7484,3.1115,0;-.0712,4.7917,0;
Duplicates	DB09039_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09039_p0.sdf