CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198547 (2541471)

Formula C₁₈H₂₉N₃O₃

MW 335.45

InChIKey UHGRQAFMGAZNTK-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

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 2.97

logP 3.5003

PSA 81.67

MR 95.8324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.01973

PM7_Total_Energy_ev -4046.65796

PM7_Electronic_Energy_ev -30249.29897

PM7_Dipole_Debye 4.60809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 401.21

PM7_COSMO_Volue_cubic_ang 439.58

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -3.988

PM7_Electronigativity_ev 3.988

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 1.9120153883144986

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

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

Canonical_SMILES CCN(c1ccc(cc1)C(=O)NCCCCCCC(=O)NO)CC

InChI 1/C18H29N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)18(23)19-14-8-6-5-7-9-17(22)20-24/h10-13,24H,3-9,14H2,1-2H3,(H,19,23)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H29N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)18(23)19-14-8-6-5-7-9-17(22)20-24/h10-13,24H,3-9,14H2,1-2H3,(H,19,23)(H,20,22)

AuxInfo 1/1/N:9,10,16,17,13,14,12,15,11,1,2,3,4,18,5,6,8,7,19,20,21,23,22,24/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;s13;s14;s9;s10;s15;s7s18;s8;s6s16s17;d7;d8;s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/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;-1.7321,4.0104,0;1.7321,4.0104,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;-.866,3.5104,0;.866,3.5104,0;.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;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;.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;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;.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 CHEMBL5198547

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198547.sdf

Formula	C₁₈H₂₉N₃O₃
MW	335.45
InChIKey	UHGRQAFMGAZNTK-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
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	2.97
logP	3.5003
PSA	81.67
MR	95.8324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.01973
PM7_Total_Energy_ev	-4046.65796
PM7_Electronic_Energy_ev	-30249.29897
PM7_Dipole_Debye	4.60809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	401.21
PM7_COSMO_Volue_cubic_ang	439.58
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-3.988
PM7_Electronigativity_ev	3.988
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	1.9120153883144986
OPENEYE_Name	4-(diethylamino)-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCCCCCC(=O)NO)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)C(=O)NCCCCCCC(=O)NO)CC
InChI	1/C18H29N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)18(23)19-14-8-6-5-7-9-17(22)20-24/h10-13,24H,3-9,14H2,1-2H3,(H,19,23)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H29N3O3/c1-3-21(4-2)16-12-10-15(11-13-16)18(23)19-14-8-6-5-7-9-17(22)20-24/h10-13,24H,3-9,14H2,1-2H3,(H,19,23)(H,20,22)
AuxInfo	1/1/N:9,10,16,17,13,14,12,15,11,1,2,3,4,18,5,6,8,7,19,20,21,23,22,24/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;s13;s14;s9;s10;s15;s7s18;s8;s6s16s17;d7;d8;s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/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;-1.7321,4.0104,0;1.7321,4.0104,0;.866,-7.5,0;.866,-6.5,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;-.866,3.5104,0;.866,3.5104,0;.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;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;.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;-.616,3.9434,0;-1.116,3.0774,0;.616,3.9434,0;1.116,3.0774,0;.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	CHEMBL5198547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198547.sdf