CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195323_s0_p7 (108454)

Formula C₁₆H₂₀N₃O₂

MW 286.35

InChIKey FETKAENABYQSKW-OAMQOUGSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.2002

PSA 69.62

MR 84.6467

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.79022

PM7_Total_Energy_ev -3376.20067

PM7_Electronic_Energy_ev -25271.05283

PM7_Dipole_Debye 9.39156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.837

PM7_LUMO_Energy_ev -4.336

PM7_COSMO_Area_square_ang 304.79

PM7_COSMO_Volue_cubic_ang 361.01

PM7_Electron_Affinity_ev 4.336

PM7_Ionization_Energy_ev 11.837

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -8.0865

PM7_Electronigativity_ev 8.0865

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 8.717701939741367

OPENEYE_Name 2-[2-[(~{E})-(3,4-dihydroxyphenyl)azo]phenyl]ethyl-dimethyl-ammonium

SMILES c1ccc(c(c1)CC[NH+](C)C)N=Nc2ccc(c(c2)O)O

Canonical_SMILES C[NH+](CCc1ccccc1/N=N/c1ccc(c(c1)O)O)C

InChI 1/C16H19N3O2/c1-19(2)10-9-12-5-3-4-6-14(12)18-17-13-7-8-15(20)16(21)11-13/h3-8,11,20-21H,9-10H2,1-2H3/p+1/fC16H20N3O2/h19H/q+1

InChI_3D 1S/C16H19N3O2/c1-19(2)10-9-12-5-3-4-6-14(12)18-17-13-7-8-15(20)16(21)11-13/h3-8,11,20-21H,9-10H2,1-2H3/p+1/b18-17+

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,15,16,7,8,9,10,11,12,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;;;s8;s15;s9;s10w17;s13s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s20;s21;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.0038,5.0143,0;.8675,1.5027,0;-.866,4.5104,0;0,2.0104,0;-.8659,6.5156,0;.0082,6.0194,0;2.9725,3.8625,0;4.3375,3.4925,0;1.735,2.0001,0;2.6025,2.4976,0;-.866,3.5104,0;0,3.0104,0;3.47,2.995,0;-.8703,7.5155,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.164,4.761,0;-2.1694,6.2604,0;.4364,4.7636,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;2.8512,2.0638,0;-1.3044,7.7636,0;.8728,7.0207,0;3.7187,2.5613,0;

Duplicates ChEBI195323_s0_p7;ChEBI195340_p7;ChEBI195341_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p7.sdf

Formula	C₁₆H₂₀N₃O₂
MW	286.35
InChIKey	FETKAENABYQSKW-OAMQOUGSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.2002
PSA	69.62
MR	84.6467
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.79022
PM7_Total_Energy_ev	-3376.20067
PM7_Electronic_Energy_ev	-25271.05283
PM7_Dipole_Debye	9.39156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.837
PM7_LUMO_Energy_ev	-4.336
PM7_COSMO_Area_square_ang	304.79
PM7_COSMO_Volue_cubic_ang	361.01
PM7_Electron_Affinity_ev	4.336
PM7_Ionization_Energy_ev	11.837
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-8.0865
PM7_Electronigativity_ev	8.0865
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	8.717701939741367
OPENEYE_Name	2-[2-[(~{E})-(3,4-dihydroxyphenyl)azo]phenyl]ethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)CC[NH+](C)C)N=Nc2ccc(c(c2)O)O
Canonical_SMILES	C[NH+](CCc1ccccc1/N=N/c1ccc(c(c1)O)O)C
InChI	1/C16H19N3O2/c1-19(2)10-9-12-5-3-4-6-14(12)18-17-13-7-8-15(20)16(21)11-13/h3-8,11,20-21H,9-10H2,1-2H3/p+1/fC16H20N3O2/h19H/q+1
InChI_3D	1S/C16H19N3O2/c1-19(2)10-9-12-5-3-4-6-14(12)18-17-13-7-8-15(20)16(21)11-13/h3-8,11,20-21H,9-10H2,1-2H3/p+1/b18-17+
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,15,16,7,8,9,10,11,12,17,18,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;;;s8;s15;s9;s10w17;s13s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s20;s21;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.0038,5.0143,0;.8675,1.5027,0;-.866,4.5104,0;0,2.0104,0;-.8659,6.5156,0;.0082,6.0194,0;2.9725,3.8625,0;4.3375,3.4925,0;1.735,2.0001,0;2.6025,2.4976,0;-.866,3.5104,0;0,3.0104,0;3.47,2.995,0;-.8703,7.5155,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.164,4.761,0;-2.1694,6.2604,0;.4364,4.7636,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.9837,1.5664,0;1.4863,2.4339,0;2.3538,2.9313,0;2.8512,2.0638,0;-1.3044,7.7636,0;.8728,7.0207,0;3.7187,2.5613,0;
Duplicates	ChEBI195323_s0_p7;ChEBI195340_p7;ChEBI195341_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p7.sdf