CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01035_p0 (1209)

Formula C₁₃H₂₁N₃O

MW 235.33

InChIKey REQCZEXYDRLIBE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.3125

PSA 58.36

MR 70.7736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.33218

PM7_Total_Energy_ev -2734.45078

PM7_Electronic_Energy_ev -18213.93262

PM7_Dipole_Debye 4.36456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 294.75

PM7_COSMO_Volue_cubic_ang 313.28

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.1742834917139877

OPENEYE_Name 4-amino-~{N}-[2-(diethylamino)ethyl]benzamide

SMILES c1cc(ccc1C(=O)NCCN(CC)CC)N

Canonical_SMILES CCN(CCNC(=O)c1ccc(cc1)N)CC

InChI 1/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s6;s7s12;s10s11s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,-5.5,0;-.866,-5.5,0;1.7321,-5,0;0,-5,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;.866,-1.5,0;.866,-4.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;

Duplicates DB01035_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p0.sdf

Formula	C₁₃H₂₁N₃O
MW	235.33
InChIKey	REQCZEXYDRLIBE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.3125
PSA	58.36
MR	70.7736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.33218
PM7_Total_Energy_ev	-2734.45078
PM7_Electronic_Energy_ev	-18213.93262
PM7_Dipole_Debye	4.36456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	294.75
PM7_COSMO_Volue_cubic_ang	313.28
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.1742834917139877
OPENEYE_Name	4-amino-~{N}-[2-(diethylamino)ethyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCN(CC)CC)N
Canonical_SMILES	CCN(CCNC(=O)c1ccc(cc1)N)CC
InChI	1/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s6;s7s12;s10s11s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.5981,-5.5,0;-.866,-5.5,0;1.7321,-5,0;0,-5,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;.866,-1.5,0;.866,-4.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-5.067,0;2.3481,-5.933,0;3.0311,-5.75,0;-1.116,-5.067,0;-.616,-5.933,0;-1.299,-5.75,0;1.4821,-5.433,0;1.9821,-4.567,0;.25,-5.433,0;-.25,-4.567,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;
Duplicates	DB01035_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p0.sdf