CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02565 (2840)

Formula C₁₆H₂₅N₃O₃

MW 307.39

InChIKey MXWDSZWTBOCWBK-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.7201

PSA 81.67

MR 86.2184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.70615

PM7_Total_Energy_ev -3746.62916

PM7_Electronic_Energy_ev -26243.63938

PM7_Dipole_Debye 4.55268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 368.93

PM7_COSMO_Volue_cubic_ang 394.77

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -3.998

PM7_Electronigativity_ev 3.998

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 1.9276415822479498

OPENEYE_Name 4-(dimethylamino)-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide

SMILES c1cc(ccc1C(=O)NCCCCCCC(=O)NO)N(C)C

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C

InChI 1/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)/f/h17-18H

InChI_3D 1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)

AuxInfo 1/1/N:9,10,13,14,12,15,11,1,2,3,4,16,5,6,8,7,17,18,19,21,20,22/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;s13;s14;s15;s7s16;s8;s6s9s10;d7;d8;s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-8.5,0;-.866,3.5104,0;.866,3.5104,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;1.7321,-9,0;0,3.0104,0;-.866,-1.5,0;0,-9,0;1.7321,-10,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.366,-7.5,0;1.366,-7.5,0;.366,-6.5,0;1.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;2.1651,-8.75,0;2.1651,-10.25,0;

Duplicates DB02565

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02565.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02565.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02565.sdf

Formula	C₁₆H₂₅N₃O₃
MW	307.39
InChIKey	MXWDSZWTBOCWBK-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.7201
PSA	81.67
MR	86.2184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.70615
PM7_Total_Energy_ev	-3746.62916
PM7_Electronic_Energy_ev	-26243.63938
PM7_Dipole_Debye	4.55268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	368.93
PM7_COSMO_Volue_cubic_ang	394.77
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-3.998
PM7_Electronigativity_ev	3.998
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	1.9276415822479498
OPENEYE_Name	4-(dimethylamino)-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCCCCCC(=O)NO)N(C)C
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C
InChI	1/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)/f/h17-18H
InChI_3D	1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)
AuxInfo	1/1/N:9,10,13,14,12,15,11,1,2,3,4,16,5,6,8,7,17,18,19,21,20,22/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;s13;s14;s15;s7s16;s8;s6s9s10;d7;d8;s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-8.5,0;-.866,3.5104,0;.866,3.5104,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;1.7321,-9,0;0,3.0104,0;-.866,-1.5,0;0,-9,0;1.7321,-10,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.366,-7.5,0;1.366,-7.5,0;.366,-6.5,0;1.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;2.1651,-8.75,0;2.1651,-10.25,0;
Duplicates	DB02565
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02565.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02565.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02565.sdf