CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03428 (3710)

Formula C₁₃H₁₁N₃O₂

MW 241.25

InChIKey QNUKRWAIZMBVCU-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.049

PSA 67.01

MR 70.7764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.88055

PM7_Total_Energy_ev -2892.94274

PM7_Electronic_Energy_ev -18005.39187

PM7_Dipole_Debye 6.72773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 258.99

PM7_COSMO_Volue_cubic_ang 273.78

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 3.303876097694841

OPENEYE_Name (3~{Z})-3-(1~{H}-imidazol-5-ylmethylene)-5-methoxy-indolin-2-one

SMILES c1cc(cc2c1NC(=O)C2=Cc3cnc[nH]3)OC

Canonical_SMILES COc1ccc2c(c1)/C(=C/c1cnc[nH]1)/C(=O)N2

InChI 1/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/f/h15-16H

InChI_3D 1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-

AuxInfo 1/1/N:13,2,1,12,3,4,5,9,8,6,10,7,11,14,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s6;s10;s9w10;;s4d5;s5s9;s7s11;d11;s8s13;s1;s2;s3;s4;s5;s12;s13;s13;s13;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.4557,-.9561,0;6.1174,-2.4368,0;1.736,-.0012,0;1.736,1.0058,0;;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8639,-1.5013,0;6.3231,-1.4565,0;5.1185,-2.5425,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.4026,-.459,0;6.4526,-2.8078,0;2.6682,-1.6351,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.868,-2.9752,0;2.8483,1.7924,0;

Duplicates DB03428

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03428.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03428.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03428.sdf

Formula	C₁₃H₁₁N₃O₂
MW	241.25
InChIKey	QNUKRWAIZMBVCU-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.049
PSA	67.01
MR	70.7764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.88055
PM7_Total_Energy_ev	-2892.94274
PM7_Electronic_Energy_ev	-18005.39187
PM7_Dipole_Debye	6.72773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	258.99
PM7_COSMO_Volue_cubic_ang	273.78
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	3.303876097694841
OPENEYE_Name	(3~{Z})-3-(1~{H}-imidazol-5-ylmethylene)-5-methoxy-indolin-2-one
SMILES	c1cc(cc2c1NC(=O)C2=Cc3cnc[nH]3)OC
Canonical_SMILES	COc1ccc2c(c1)/C(=C/c1cnc[nH]1)/C(=O)N2
InChI	1/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/f/h15-16H
InChI_3D	1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
AuxInfo	1/1/N:13,2,1,12,3,4,5,9,8,6,10,7,11,14,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s6;s10;s9w10;;s4d5;s5s9;s7s11;d11;s8s13;s1;s2;s3;s4;s5;s12;s13;s13;s13;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;5.4557,-.9561,0;6.1174,-2.4368,0;1.736,-.0012,0;1.736,1.0058,0;;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8639,-1.5013,0;6.3231,-1.4565,0;5.1185,-2.5425,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;5.4026,-.459,0;6.4526,-2.8078,0;2.6682,-1.6351,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.868,-2.9752,0;2.8483,1.7924,0;
Duplicates	DB03428
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03428.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03428.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03428.sdf