CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189501_t0 (103708)

Formula C₁₇H₂₀N₄O₄

MW 344.37

InChIKey ADCWDMYESTYBBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 3.5242

PSA 118.08

MR 95.4121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.03668

PM7_Total_Energy_ev -4278.94689

PM7_Electronic_Energy_ev -30755.31827

PM7_Dipole_Debye 6.72221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 368.87

PM7_COSMO_Volue_cubic_ang 409.5

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 3.454091633318512

OPENEYE_Name 2-[~{N}-(2-hydroxyethyl)-3-methyl-4-[(~{E})-(4-nitrophenyl)azo]anilino]ethanol

SMILES c1cc(cc(c1N=Nc2ccc(cc2)[N+](=O)[O-])C)N(CCO)CCO

Canonical_SMILES OCCN(c1ccc(c(c1)C)/N=N/c1ccc(cc1)[N](=O)O)CCO

InChI 1/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3

InChI_3D 1S/C17H21N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3,(H,24,25)/b19-18+

AuxInfo 1/0/N:13,2,3,5,6,4,1,14,15,16,17,7,8,9,12,11,10,18,19,20,21,24,25,22,23/E:(2,3)(4,5)(8,9)(10,11)(22,23)(24,25)/CRV:21.5/rA:45nCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d8;s4d7;s5d6;s8;;;s14;s15;s9;s10w18;s11s14s15;s12;s21;d21;s16;s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s25;/rC:-.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.8675,1.5027,0;.8675,.4975,0;.866,-2.5,0;;0,2.0104,0;.866,-4.5104,0;1.7328,-.0038,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;.866,-5.5104,0;1.7321,-6.0104,0;0,-6.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;-3.0311,4.2604,0;2.5981,5.0104,0;

Duplicates ChEBI189501_t0;ChEBI189501_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189501_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189501_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189501_t0.sdf

Formula	C₁₇H₂₀N₄O₄
MW	344.37
InChIKey	ADCWDMYESTYBBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	3.5242
PSA	118.08
MR	95.4121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.03668
PM7_Total_Energy_ev	-4278.94689
PM7_Electronic_Energy_ev	-30755.31827
PM7_Dipole_Debye	6.72221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	368.87
PM7_COSMO_Volue_cubic_ang	409.5
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	3.454091633318512
OPENEYE_Name	2-[~{N}-(2-hydroxyethyl)-3-methyl-4-[(~{E})-(4-nitrophenyl)azo]anilino]ethanol
SMILES	c1cc(cc(c1N=Nc2ccc(cc2)[N+](=O)[O-])C)N(CCO)CCO
Canonical_SMILES	OCCN(c1ccc(c(c1)C)/N=N/c1ccc(cc1)[N](=O)O)CCO
InChI	1/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3
InChI_3D	1S/C17H21N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3,(H,24,25)/b19-18+
AuxInfo	1/0/N:13,2,3,5,6,4,1,14,15,16,17,7,8,9,12,11,10,18,19,20,21,24,25,22,23/E:(2,3)(4,5)(8,9)(10,11)(22,23)(24,25)/CRV:21.5/rA:45nCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d8;s4d7;s5d6;s8;;;s14;s15;s9;s10w18;s11s14s15;s12;s21;d21;s16;s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s25;/rC:-.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.8675,1.5027,0;.8675,.4975,0;.866,-2.5,0;;0,2.0104,0;.866,-4.5104,0;1.7328,-.0038,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;.866,-5.5104,0;1.7321,-6.0104,0;0,-6.0104,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;-3.0311,4.2604,0;2.5981,5.0104,0;
Duplicates	ChEBI189501_t0;ChEBI189501_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189501_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189501_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189501_t0.sdf