CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12379_t1 (10140)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey JNLNPCNGMHKCKO-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.6262

PSA 65.45

MR 80.6172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.65773

PM7_Total_Energy_ev -3061.16272

PM7_Electronic_Energy_ev -20218.22666

PM7_Dipole_Debye 0.94149

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 269.01

PM7_COSMO_Volue_cubic_ang 292.02

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 3.9846762939344504

OPENEYE_Name 2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-one

SMILES c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=O

Canonical_SMILES O=C1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

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/h1-8,18,20H

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/h1-8,18,20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13s14;d13;s12d15;s11s16;d14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;/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;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB12379_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t1.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	JNLNPCNGMHKCKO-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.6262
PSA	65.45
MR	80.6172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.65773
PM7_Total_Energy_ev	-3061.16272
PM7_Electronic_Energy_ev	-20218.22666
PM7_Dipole_Debye	0.94149
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	269.01
PM7_COSMO_Volue_cubic_ang	292.02
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	3.9846762939344504
OPENEYE_Name	2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-one
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=O
Canonical_SMILES	O=C1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
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/h1-8,18,20H
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/h1-8,18,20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13s14;d13;s12d15;s11s16;d14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;/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;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB12379_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12379_t1.sdf