CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08216 (7783)

Formula C₁₇H₁₈N₂O₃

MW 298.34

InChIKey RLAQYNIYEMUFPA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.8033

PSA 82.25

MR 85.3123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.89904

PM7_Total_Energy_ev -3588.035

PM7_Electronic_Energy_ev -25879.5195

PM7_Dipole_Debye 2.00069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 319.07

PM7_COSMO_Volue_cubic_ang 364.79

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.940049382716049

OPENEYE_Name 2-[(~{E})-(3-~{tert}-butyl-4-hydroxy-phenyl)azo]benzoic acid

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

Canonical_SMILES OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C(C)(C)C)O

InChI 1/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,10,8,9,11,12,13,17,18,19,21,20,22/E:(1,2,3)(21,22)/F:14,15,16,1,2,3,4,5,6,7,10,8,9,11,12,13,17,18,19,21,22,20/E:(1,2,3)/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;s8;;;;s9s14s15s16;s10;s11w18;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;.8675,1.5027,0;.0015,6.0131,0;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;1.735,2.0001,0;1.3664,5.643,0;1.7365,7.008,0;.3715,7.378,0;.869,6.5105,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-.866,8.2708,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4341,4.7573,0;1.8002,5.8918,0;.9327,5.3943,0;1.6151,5.2093,0;1.4877,7.4417,0;1.9852,6.5742,0;2.1702,7.2567,0;-.0622,7.1293,0;.8053,7.6268,0;.1228,7.8118,0;-1.299,8.5208,0;2.1717,3.2489,0;

Duplicates DB08216

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08216.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08216.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08216.sdf

Formula	C₁₇H₁₈N₂O₃
MW	298.34
InChIKey	RLAQYNIYEMUFPA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.8033
PSA	82.25
MR	85.3123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.89904
PM7_Total_Energy_ev	-3588.035
PM7_Electronic_Energy_ev	-25879.5195
PM7_Dipole_Debye	2.00069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	319.07
PM7_COSMO_Volue_cubic_ang	364.79
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.940049382716049
OPENEYE_Name	2-[(~{E})-(3-~{tert}-butyl-4-hydroxy-phenyl)azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2ccc(c(c2)C(C)(C)C)O
Canonical_SMILES	OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C(C)(C)C)O
InChI	1/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,10,8,9,11,12,13,17,18,19,21,20,22/E:(1,2,3)(21,22)/F:14,15,16,1,2,3,4,5,6,7,10,8,9,11,12,13,17,18,19,21,22,20/E:(1,2,3)/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;s8;;;;s9s14s15s16;s10;s11w18;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;.8675,1.5027,0;.0015,6.0131,0;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;1.735,2.0001,0;1.3664,5.643,0;1.7365,7.008,0;.3715,7.378,0;.869,6.5105,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-.866,8.2708,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4341,4.7573,0;1.8002,5.8918,0;.9327,5.3943,0;1.6151,5.2093,0;1.4877,7.4417,0;1.9852,6.5742,0;2.1702,7.2567,0;-.0622,7.1293,0;.8053,7.6268,0;.1228,7.8118,0;-1.299,8.5208,0;2.1717,3.2489,0;
Duplicates	DB08216
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08216.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08216.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08216.sdf