CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13680_t1 (11460)

Formula C₁₁H₉N₃O₂

MW 215.21

InChIKey AGSIRJFXAANBMW-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 3.4081

PSA 88.04

MR 59.6474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.68775

PM7_Total_Energy_ev -2619.88454

PM7_Electronic_Energy_ev -15061.7964

PM7_Dipole_Debye 3.93723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 235.01

PM7_COSMO_Volue_cubic_ang 241.55

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.639129089909266

OPENEYE_Name (~{E})-(1-hydroxy-2-naphthyl)iminourea

SMILES c1ccc2c(c1)ccc(c2O)N=NC(=O)N

Canonical_SMILES NC(=O)/N=N/c1ccc2c(c1O)cccc2

InChI 1/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)/f/h12H2

InChI_3D 1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)/b14-13+

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,9,11,13,12,14,15,16/F:m/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8d9;;s10;s11;s11w12;s9;d11;s1;s2;s3;s4;s7;s8;s13;s13;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.0714,1.5086,0;4.3394,1.5081,0;6.9376,1.0088,0;5.2056,1.0084,0;2.5985,2.5124,0;6.0712,2.5086,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.3705,1.259,0;6.9377,.5088,0;2.1648,2.7612,0;

Duplicates DB13680_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t1.sdf

Formula	C₁₁H₉N₃O₂
MW	215.21
InChIKey	AGSIRJFXAANBMW-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	3.4081
PSA	88.04
MR	59.6474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.68775
PM7_Total_Energy_ev	-2619.88454
PM7_Electronic_Energy_ev	-15061.7964
PM7_Dipole_Debye	3.93723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	235.01
PM7_COSMO_Volue_cubic_ang	241.55
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.639129089909266
OPENEYE_Name	(~{E})-(1-hydroxy-2-naphthyl)iminourea
SMILES	c1ccc2c(c1)ccc(c2O)N=NC(=O)N
Canonical_SMILES	NC(=O)/N=N/c1ccc2c(c1O)cccc2
InChI	1/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)/f/h12H2
InChI_3D	1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)/b14-13+
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,9,11,13,12,14,15,16/F:m/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8d9;;s10;s11;s11w12;s9;d11;s1;s2;s3;s4;s7;s8;s13;s13;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.0714,1.5086,0;4.3394,1.5081,0;6.9376,1.0088,0;5.2056,1.0084,0;2.5985,2.5124,0;6.0712,2.5086,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;7.3705,1.259,0;6.9377,.5088,0;2.1648,2.7612,0;
Duplicates	DB13680_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t1.sdf