CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16862_t0 (13159)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey COHYTHOBJLSHDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.0908

PSA 58.2

MR 81.3244

ABS 0.55

Solubility moderately

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol 22.71894

PM7_Total_Energy_ev -3061.79236

PM7_Electronic_Energy_ev -20022.77737

PM7_Dipole_Debye 0.00118

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 271.34

PM7_COSMO_Volue_cubic_ang 291.8

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 6.547

PM7_Global_Hardness_ev 3.2735

PM7_Global_Softness_ev 0.3054834275240568

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.818375

PM7_Electrophilicity_ev 3.6307469451657246

OPENEYE_Name (2~{E})-2-(3-oxoindolin-2-ylidene)indolin-3-one

SMILES c1ccc2c(c1)C(=O)C(=C3C(=O)c4ccccc4N3)N2

Canonical_SMILES O=C1c2ccccc2N/C/1=C1/Nc2c(C1=O)cccc2

InChI 1/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H

InChI_3D 1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14w15;s11s15;s12s16;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;7.5716,1.0047,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;.868,1.5138,0;6.7036,-.5091,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.4327,-.2506,0;8.0043,1.2553,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;.868,2.0138,0;6.7036,-1.0091,0;2.8483,1.7924,0;4.7233,-.7878,0;

Duplicates DB16862_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t0.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	COHYTHOBJLSHDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.0908
PSA	58.2
MR	81.3244
ABS	0.55
Solubility	moderately
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	22.71894
PM7_Total_Energy_ev	-3061.79236
PM7_Electronic_Energy_ev	-20022.77737
PM7_Dipole_Debye	0.00118
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	271.34
PM7_COSMO_Volue_cubic_ang	291.8
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	6.547
PM7_Global_Hardness_ev	3.2735
PM7_Global_Softness_ev	0.3054834275240568
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.818375
PM7_Electrophilicity_ev	3.6307469451657246
OPENEYE_Name	(2~{E})-2-(3-oxoindolin-2-ylidene)indolin-3-one
SMILES	c1ccc2c(c1)C(=O)C(=C3C(=O)c4ccccc4N3)N2
Canonical_SMILES	O=C1c2ccccc2N/C/1=C1/Nc2c(C1=O)cccc2
InChI	1/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
InChI_3D	1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14w15;s11s15;s12s16;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;7.5716,1.0047,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;.868,1.5138,0;6.7036,-.5091,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.4327,-.2506,0;8.0043,1.2553,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;.868,2.0138,0;6.7036,-1.0091,0;2.8483,1.7924,0;4.7233,-.7878,0;
Duplicates	DB16862_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t0.sdf