CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199235_t0 (2542191)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey RMAQBSAFSNDPDE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

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 3.02

logP 2.8811

PSA 64.93

MR 90.7892

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.82161

PM7_Total_Energy_ev -3410.49412

PM7_Electronic_Energy_ev -24321.03995

PM7_Dipole_Debye 0.84352

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 296.39

PM7_COSMO_Volue_cubic_ang 326.26

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 3.303783

OPENEYE_Name (3~{Z})-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]-1-methyl-indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2C

Canonical_SMILES O/N=C/1c2ccccc2NC1=C/1c2ccccc2N(C1=O)C

InChI 1/C17H13N3O2/c1-20-13-9-5-3-7-11(13)14(17(20)21)16-15(19-22)10-6-2-4-8-12(10)18-16/h2-9,18,22H,1H3

InChI_3D 1S/C17H13N3O2/c1-20-13-9-5-3-7-11(13)14(17(20)21)16-15(19-22)10-6-2-4-8-12(10)18-16/h2-9,18,22H,1H3/b16-14-,19-15+

AuxInfo 1/0/N:17,2,1,4,3,6,5,8,7,10,9,12,11,13,14,15,16,19,18,20,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;w14;s12s15;s11s16s17;d16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s19;s22;/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;3.0028,2.268,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;5.6832,-1.3941,0;-.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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.9109,-2.0782,0;6.0877,-1.1003,0;

Duplicates CHEMBL5199235_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199235_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199235_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199235_t0.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	RMAQBSAFSNDPDE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
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	3.02
logP	2.8811
PSA	64.93
MR	90.7892
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.82161
PM7_Total_Energy_ev	-3410.49412
PM7_Electronic_Energy_ev	-24321.03995
PM7_Dipole_Debye	0.84352
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	296.39
PM7_COSMO_Volue_cubic_ang	326.26
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	3.303783
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]-1-methyl-indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2C
Canonical_SMILES	O/N=C/1c2ccccc2NC1=C/1c2ccccc2N(C1=O)C
InChI	1/C17H13N3O2/c1-20-13-9-5-3-7-11(13)14(17(20)21)16-15(19-22)10-6-2-4-8-12(10)18-16/h2-9,18,22H,1H3
InChI_3D	1S/C17H13N3O2/c1-20-13-9-5-3-7-11(13)14(17(20)21)16-15(19-22)10-6-2-4-8-12(10)18-16/h2-9,18,22H,1H3/b16-14-,19-15+
AuxInfo	1/0/N:17,2,1,4,3,6,5,8,7,10,9,12,11,13,14,15,16,19,18,20,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;w14;s12s15;s11s16s17;d16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s19;s22;/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;3.0028,2.268,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;5.6832,-1.3941,0;-.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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.9109,-2.0782,0;6.0877,-1.1003,0;
Duplicates	CHEMBL5199235_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199235_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199235_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199235_t0.sdf