CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111497_p0_t1 (12529)

Formula C₁₅H₂₅N₄O₅

MW 341.39

InChIKey JJAWRVIVRNTEFE-ZYCJKSIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.8258

PSA 123.06

MR 92.9795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.95933

PM7_Total_Energy_ev -4391.5517

PM7_Electronic_Energy_ev -35455.0188

PM7_Dipole_Debye 13.36566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -4.037

PM7_COSMO_Area_square_ang 343.26

PM7_COSMO_Volue_cubic_ang 412.21

PM7_Electron_Affinity_ev 4.037

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -7.784

PM7_Electronigativity_ev 7.784

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 8.08522231118228

OPENEYE_Name 2-[[2-[bis(2-hydroxyethyl)amino]-5-nitro-benzoyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c(cc1N(=O)=O)C(=O)NCC[NH+](C)C)N(CCO)CCO

Canonical_SMILES OCCN(c1ccc(cc1C(=O)NCC[NH+](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)/p+1/fC15H25N4O5/h16-17H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:8,9,1,2,10,13,11,12,14,15,3,5,4,6,7,16,19,17,18,23,24,20,21,22/E:(1,2)(7,8)(9,10)(20,21)(23,24)/F:m/E:m/CRV:19.5/rA:49nCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;;s10;s11;s12;s7s10;s6s11s12;s5;s8s9s13;d7;d18;d18;s14;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.5907,-1.5053,0;2.5877,-2.5024,0;2.5966,.4976,0;-.866,4.2604,0;.866,4.2604,0;2.5936,-.5024,0;-1.7321,4.7604,0;1.7321,4.7604,0;2.5995,1.4976,0;0,3.7604,0;0,-1,0;2.5907,-1.5024,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;-2.5981,5.2604,0;2.5981,5.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.5922,-1.0053,0;3.5892,-2.0053,0;4.0907,-1.5068,0;3.0877,-2.5039,0;2.0877,-2.5009,0;2.5863,-3.0024,0;2.0966,.4991,0;3.0966,.4961,0;-.616,4.6934,0;-1.116,3.8274,0;1.116,3.8274,0;.616,4.6934,0;3.0936,-.5039,0;2.0936,-.5009,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.4821,5.1934,0;1.9821,4.3274,0;3.0333,1.7463,0;2.0907,-1.5009,0;-3.0311,5.0104,0;2.5981,5.7604,0;

Duplicates CHEMBL111497_p0_t1;CHEMBL111497_p7_t0;CHEMBL111497_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t1.sdf

Formula	C₁₅H₂₅N₄O₅
MW	341.39
InChIKey	JJAWRVIVRNTEFE-ZYCJKSIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.8258
PSA	123.06
MR	92.9795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.95933
PM7_Total_Energy_ev	-4391.5517
PM7_Electronic_Energy_ev	-35455.0188
PM7_Dipole_Debye	13.36566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-4.037
PM7_COSMO_Area_square_ang	343.26
PM7_COSMO_Volue_cubic_ang	412.21
PM7_Electron_Affinity_ev	4.037
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-7.784
PM7_Electronigativity_ev	7.784
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	8.08522231118228
OPENEYE_Name	2-[[2-[bis(2-hydroxyethyl)amino]-5-nitro-benzoyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1N(=O)=O)C(=O)NCC[NH+](C)C)N(CCO)CCO
Canonical_SMILES	OCCN(c1ccc(cc1C(=O)NCC[NH+](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)/p+1/fC15H25N4O5/h16-17H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:8,9,1,2,10,13,11,12,14,15,3,5,4,6,7,16,19,17,18,23,24,20,21,22/E:(1,2)(7,8)(9,10)(20,21)(23,24)/F:m/E:m/CRV:19.5/rA:49nCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;;s10;s11;s12;s7s10;s6s11s12;s5;s8s9s13;d7;d18;d18;s14;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.5907,-1.5053,0;2.5877,-2.5024,0;2.5966,.4976,0;-.866,4.2604,0;.866,4.2604,0;2.5936,-.5024,0;-1.7321,4.7604,0;1.7321,4.7604,0;2.5995,1.4976,0;0,3.7604,0;0,-1,0;2.5907,-1.5024,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;-2.5981,5.2604,0;2.5981,5.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.5922,-1.0053,0;3.5892,-2.0053,0;4.0907,-1.5068,0;3.0877,-2.5039,0;2.0877,-2.5009,0;2.5863,-3.0024,0;2.0966,.4991,0;3.0966,.4961,0;-.616,4.6934,0;-1.116,3.8274,0;1.116,3.8274,0;.616,4.6934,0;3.0936,-.5039,0;2.0936,-.5009,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.4821,5.1934,0;1.9821,4.3274,0;3.0333,1.7463,0;2.0907,-1.5009,0;-3.0311,5.0104,0;2.5981,5.7604,0;
Duplicates	CHEMBL111497_p0_t1;CHEMBL111497_p7_t0;CHEMBL111497_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111497_p0_t1.sdf