CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12379_t0 (10139)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey CRDNMYFJWFXOCH-GPQMBLKYNA-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 1.89

logP 2.9342

PSA 58.2

MR 81.8949

ABS 0.55

Solubility moderately

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol 20.6592

PM7_Total_Energy_ev -3061.9145

PM7_Electronic_Energy_ev -20196.53039

PM7_Dipole_Debye 5.28162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 268.74

PM7_COSMO_Volue_cubic_ang 292.04

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 3.5685009465713082

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

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

Canonical_SMILES O=C1/C(=C/2C(=O)Nc3c2cccc3)/Nc2c1cccc2

InChI 1/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/f/h18H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20/F:m/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;s12s15;s11s16;d14;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.7697,-.9873,0;4.2858,.5024,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;1.9109,-2.0782,0;2.8483,1.7924,0;

Duplicates DB12379_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t0.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	CRDNMYFJWFXOCH-GPQMBLKYNA-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	1.89
logP	2.9342
PSA	58.2
MR	81.8949
ABS	0.55
Solubility	moderately
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	20.6592
PM7_Total_Energy_ev	-3061.9145
PM7_Electronic_Energy_ev	-20196.53039
PM7_Dipole_Debye	5.28162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	268.74
PM7_COSMO_Volue_cubic_ang	292.04
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	3.5685009465713082
OPENEYE_Name	(3~{E})-3-(3-oxoindolin-2-ylidene)indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2
Canonical_SMILES	O=C1/C(=C/2C(=O)Nc3c2cccc3)/Nc2c1cccc2
InChI	1/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/f/h18H
InChI_3D	1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20/F:m/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;s12s15;s11s16;d14;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.7697,-.9873,0;4.2858,.5024,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;1.9109,-2.0782,0;2.8483,1.7924,0;
Duplicates	DB12379_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t0.sdf