CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195323_s0_p0 (108453)

Formula C₁₆H₁₉N₃O₂

MW 285.35

InChIKey FETKAENABYQSKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.6173

PSA 68.42

MR 83.389

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.35732

PM7_Total_Energy_ev -3368.7214

PM7_Electronic_Energy_ev -24361.46692

PM7_Dipole_Debye 3.03686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 314.85

PM7_COSMO_Volue_cubic_ang 361.09

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.652996230544747

OPENEYE_Name 4-[(~{E})-[2-[2-(dimethylamino)ethyl]phenyl]azo]benzene-1,2-diol

SMILES c1ccc(c(c1)CCN(C)C)N=Nc2ccc(c(c2)O)O

Canonical_SMILES CN(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

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/b18-17+

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;3.4729,3.995,0;4.3345,2.4925,0;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;2.9729,3.9965,0;3.9729,3.9935,0;3.4744,4.495,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;-1.3044,7.7636,0;.8728,7.0207,0;

Duplicates ChEBI195323_s0_p0;ChEBI195340_p0;ChEBI195341_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p0.sdf

Formula	C₁₆H₁₉N₃O₂
MW	285.35
InChIKey	FETKAENABYQSKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.6173
PSA	68.42
MR	83.389
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.35732
PM7_Total_Energy_ev	-3368.7214
PM7_Electronic_Energy_ev	-24361.46692
PM7_Dipole_Debye	3.03686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	314.85
PM7_COSMO_Volue_cubic_ang	361.09
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.652996230544747
OPENEYE_Name	4-[(~{E})-[2-[2-(dimethylamino)ethyl]phenyl]azo]benzene-1,2-diol
SMILES	c1ccc(c(c1)CCN(C)C)N=Nc2ccc(c(c2)O)O
Canonical_SMILES	CN(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
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/b18-17+
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;3.4729,3.995,0;4.3345,2.4925,0;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;2.9729,3.9965,0;3.9729,3.9935,0;3.4744,4.495,0;4.5858,2.9247,0;4.0833,2.0602,0;4.7668,2.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;-1.3044,7.7636,0;.8728,7.0207,0;
Duplicates	ChEBI195323_s0_p0;ChEBI195340_p0;ChEBI195341_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195323_s0_p0.sdf