CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13247_p0 (10976)

Formula C₁₄H₂₇N₃O₂

MW 269.39

InChIKey ZULJGOSFKWFVRX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.1726

PSA 52.65

MR 80.2067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.90802

PM7_Total_Energy_ev -3234.4121

PM7_Electronic_Energy_ev -24777.70939

PM7_Dipole_Debye 3.95406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev 0.756

PM7_COSMO_Area_square_ang 314.61

PM7_COSMO_Volue_cubic_ang 371.73

PM7_Electron_Affinity_ev -0.756

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -3.805

PM7_Electronigativity_ev 3.805

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 1.5871546809910106

OPENEYE_Name ~{N}-[2-(diisopropylamino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide

SMILES C1(=O)CCCN1CC(=O)NCCN(C(C)C)C(C)C

Canonical_SMILES O=C(CN1CCCC1=O)NCCN(C(C)C)C(C)C

InChI 1/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)

AuxInfo 1/1/N:6,7,8,9,4,3,11,5,12,10,13,14,2,1,16,15,17,19,18/E:(1,2,3,4)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;;;;s2;;s11;s6s7;s8s9;s1s5s10;s2s11;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;-4.6984,3.5347,0;-3.3329,3.9028,0;-2.9618,.5373,0;-3.9633,1.5358,0;.4993,2.5426,0;-1.2343,3.54,0;-2.0996,3.0386,0;-3.8316,3.036,0;-2.9633,1.5373,0;.5008,1.5426,0;-.369,4.0413,0;-2.9648,2.5373,0;-1.2577,1.2604,0;1.363,4.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-4.4491,3.9681,0;-4.9477,3.1013,0;-5.1318,3.784,0;-2.8995,3.6534,0;-3.7663,4.1521,0;-3.0836,4.3362,0;-3.4618,.5365,0;-2.4618,.5381,0;-2.961,.0373,0;-3.9641,2.0358,0;-3.9625,1.0358,0;-4.4633,1.535,0;.9993,2.5434,0;-.0007,2.5418,0;-.9836,3.1073,0;-1.485,3.9726,0;-2.3502,3.4713,0;-1.8489,2.606,0;-4.081,2.6026,0;-2.4633,1.5381,0;-.3698,4.5413,0;

Duplicates DB13247_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p0.sdf

Formula	C₁₄H₂₇N₃O₂
MW	269.39
InChIKey	ZULJGOSFKWFVRX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.1726
PSA	52.65
MR	80.2067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.90802
PM7_Total_Energy_ev	-3234.4121
PM7_Electronic_Energy_ev	-24777.70939
PM7_Dipole_Debye	3.95406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	0.756
PM7_COSMO_Area_square_ang	314.61
PM7_COSMO_Volue_cubic_ang	371.73
PM7_Electron_Affinity_ev	-0.756
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-3.805
PM7_Electronigativity_ev	3.805
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	1.5871546809910106
OPENEYE_Name	~{N}-[2-(diisopropylamino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILES	C1(=O)CCCN1CC(=O)NCCN(C(C)C)C(C)C
Canonical_SMILES	O=C(CN1CCCC1=O)NCCN(C(C)C)C(C)C
InChI	1/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)
AuxInfo	1/1/N:6,7,8,9,4,3,11,5,12,10,13,14,2,1,16,15,17,19,18/E:(1,2,3,4)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;;;;s2;;s11;s6s7;s8s9;s1s5s10;s2s11;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:-.3065,.9518,0;.4977,3.5426,0;;1.0015,0,0;1.3133,.9518,0;-4.6984,3.5347,0;-3.3329,3.9028,0;-2.9618,.5373,0;-3.9633,1.5358,0;.4993,2.5426,0;-1.2343,3.54,0;-2.0996,3.0386,0;-3.8316,3.036,0;-2.9633,1.5373,0;.5008,1.5426,0;-.369,4.0413,0;-2.9648,2.5373,0;-1.2577,1.2604,0;1.363,4.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-4.4491,3.9681,0;-4.9477,3.1013,0;-5.1318,3.784,0;-2.8995,3.6534,0;-3.7663,4.1521,0;-3.0836,4.3362,0;-3.4618,.5365,0;-2.4618,.5381,0;-2.961,.0373,0;-3.9641,2.0358,0;-3.9625,1.0358,0;-4.4633,1.535,0;.9993,2.5434,0;-.0007,2.5418,0;-.9836,3.1073,0;-1.485,3.9726,0;-2.3502,3.4713,0;-1.8489,2.606,0;-4.081,2.6026,0;-2.4633,1.5381,0;-.3698,4.5413,0;
Duplicates	DB13247_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13247_p0.sdf