CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13680_t0 (11459)

Formula C₁₁H₉N₃O₂

MW 215.21

InChIKey TZGBBMBARSFJBG-RWJRRMEYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.0116

PSA 84.55

MR 59.2036

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.43625

PM7_Total_Energy_ev -2620.19395

PM7_Electronic_Energy_ev -14876.43278

PM7_Dipole_Debye 8.30349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 237.3

PM7_COSMO_Volue_cubic_ang 241.86

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.363

PM7_Electronigativity_ev 5.363

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.651824403250381

OPENEYE_Name [(~{E})-(1-oxo-2-naphthylidene)amino]urea

SMILES c1ccc2c(c1)C=CC(=NNC(=O)N)C2=O

Canonical_SMILES NC(=O)N/N=C/1C=Cc2c(C1=O)cccc2

InChI 1/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/f/h14H,12H2

InChI_3D 1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+

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;s8s9;;w10;s11;s11s12;d9;d11;s1;s2;s3;s4;s7;s8;s13;s13;s14;/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;5.2057,.5084,0;

Duplicates DB13680_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t0.sdf

Formula	C₁₁H₉N₃O₂
MW	215.21
InChIKey	TZGBBMBARSFJBG-RWJRRMEYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.0116
PSA	84.55
MR	59.2036
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.43625
PM7_Total_Energy_ev	-2620.19395
PM7_Electronic_Energy_ev	-14876.43278
PM7_Dipole_Debye	8.30349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	237.3
PM7_COSMO_Volue_cubic_ang	241.86
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.363
PM7_Electronigativity_ev	5.363
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.651824403250381
OPENEYE_Name	[(~{E})-(1-oxo-2-naphthylidene)amino]urea
SMILES	c1ccc2c(c1)C=CC(=NNC(=O)N)C2=O
Canonical_SMILES	NC(=O)N/N=C/1C=Cc2c(C1=O)cccc2
InChI	1/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/f/h14H,12H2
InChI_3D	1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+
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;s8s9;;w10;s11;s11s12;d9;d11;s1;s2;s3;s4;s7;s8;s13;s13;s14;/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;5.2057,.5084,0;
Duplicates	DB13680_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13680_t0.sdf