CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111497_p0_t0 (12528)

Formula C₁₅H₂₄N₄O₅

MW 340.38

InChIKey JJAWRVIVRNTEFE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 0.4827

PSA 125.7

MR 90.1413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.46919

PM7_Total_Energy_ev -4384.29695

PM7_Electronic_Energy_ev -33803.97403

PM7_Dipole_Debye 6.62598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 359.9

PM7_COSMO_Volue_cubic_ang 419.48

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.501307411548073

OPENEYE_Name 2-[bis(2-hydroxyethyl)amino]-~{N}-[2-(dimethylamino)ethyl]-5-nitro-benzamide

SMILES c1cc(cc(c1N(CCO)CCO)C(=O)NCCN(C)C)[N+](=O)[O-]

Canonical_SMILES OCCN(c1ccc(cc1C(=O)NCCN(C)C)[N](=O)O)CCO

InChI 1/C15H24N4O5/c1-17(2)6-5-16-15(22)13-11-12(19(23)24)3-4-14(13)18(7-9-20)8-10-21/h3-4,11,20-21H,5-10H2,1-2H3,(H,16,22)/f/h16H

InChI_3D 1S/C15H25N4O5/c1-17(2)6-5-16-15(22)13-11-12(19(23)24)3-4-14(13)18(7-9-20)8-10-21/h3-4,11,20-21H,5-10H2,1-2H3,(H,16,22)(H,23,24)

AuxInfo 1/1/N:8,9,2,1,10,11,12,13,14,15,3,6,4,5,7,16,18,17,19,23,24,21,20,22/E:(1,2)(7,8)(9,10)(20,21)(23,24)/F:m/E:m/CRV:19.5/rA:48nCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;;;s12;s13;s7s10;s5s12s13;s8s9s11;s6;s19;d7;d19;s14;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;5.194,-2.0088,0;6.0622,-.51,0;3.4648,-.0063,0;4.3301,-.5075,0;.866,-2.25,0;-.866,-2.25,0;1.7321,-2.75,0;-1.7321,-2.75,0;2.5995,.495,0;0,-1.75,0;5.1954,-1.0088,0;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,-3.25,0;-2.5981,-3.25,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1933,-2.5088,0;6.3116,-.9434,0;5.8128,-.0767,0;6.4956,-.2607,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;.616,-2.683,0;1.116,-1.817,0;-1.116,-1.817,0;-.616,-2.683,0;1.9821,-2.317,0;1.4821,-3.183,0;-1.4821,-3.183,0;-1.9821,-2.317,0;2.6003,.995,0;3.0311,-3,0;-2.5981,-3.75,0;

Duplicates CHEMBL111497_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t0.sdf

Formula	C₁₅H₂₄N₄O₅
MW	340.38
InChIKey	JJAWRVIVRNTEFE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	0.4827
PSA	125.7
MR	90.1413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.46919
PM7_Total_Energy_ev	-4384.29695
PM7_Electronic_Energy_ev	-33803.97403
PM7_Dipole_Debye	6.62598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	359.9
PM7_COSMO_Volue_cubic_ang	419.48
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.501307411548073
OPENEYE_Name	2-[bis(2-hydroxyethyl)amino]-~{N}-[2-(dimethylamino)ethyl]-5-nitro-benzamide
SMILES	c1cc(cc(c1N(CCO)CCO)C(=O)NCCN(C)C)[N+](=O)[O-]
Canonical_SMILES	OCCN(c1ccc(cc1C(=O)NCCN(C)C)[N](=O)O)CCO
InChI	1/C15H24N4O5/c1-17(2)6-5-16-15(22)13-11-12(19(23)24)3-4-14(13)18(7-9-20)8-10-21/h3-4,11,20-21H,5-10H2,1-2H3,(H,16,22)/f/h16H
InChI_3D	1S/C15H25N4O5/c1-17(2)6-5-16-15(22)13-11-12(19(23)24)3-4-14(13)18(7-9-20)8-10-21/h3-4,11,20-21H,5-10H2,1-2H3,(H,16,22)(H,23,24)
AuxInfo	1/1/N:8,9,2,1,10,11,12,13,14,15,3,6,4,5,7,16,18,17,19,23,24,21,20,22/E:(1,2)(7,8)(9,10)(20,21)(23,24)/F:m/E:m/CRV:19.5/rA:48nCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;;;s12;s13;s7s10;s5s12s13;s8s9s11;s6;s19;d7;d19;s14;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;5.194,-2.0088,0;6.0622,-.51,0;3.4648,-.0063,0;4.3301,-.5075,0;.866,-2.25,0;-.866,-2.25,0;1.7321,-2.75,0;-1.7321,-2.75,0;2.5995,.495,0;0,-1.75,0;5.1954,-1.0088,0;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,-3.25,0;-2.5981,-3.25,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1933,-2.5088,0;6.3116,-.9434,0;5.8128,-.0767,0;6.4956,-.2607,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;.616,-2.683,0;1.116,-1.817,0;-1.116,-1.817,0;-.616,-2.683,0;1.9821,-2.317,0;1.4821,-3.183,0;-1.4821,-3.183,0;-1.9821,-2.317,0;2.6003,.995,0;3.0311,-3,0;-2.5981,-3.75,0;
Duplicates	CHEMBL111497_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t0.sdf