CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187089_t0 (2528976)

Formula C₁₃H₁₁N₃O

MW 225.25

InChIKey LYCMEUZISMOUCB-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

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 1.6

logP 2.3488

PSA 57.78

MR 69.2504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.01612

PM7_Total_Energy_ev -2597.85791

PM7_Electronic_Energy_ev -16360.44129

PM7_Dipole_Debye 3.64122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 244.6

PM7_COSMO_Volue_cubic_ang 261.72

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.928231414267835

OPENEYE_Name (3~{Z})-3-[(5-methyl-1~{H}-pyrazol-4-yl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3cn[nH]c3C)C(=O)N2

Canonical_SMILES O=C1Nc2c(/C/1=C/c1cn[nH]c1C)cccc2

InChI 1/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7H,1H3,(H,14,16)(H,15,17)/f/h15-16H

InChI_3D 1S/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7H,1H3,(H,14,16)(H,15,17)/b11-6-

AuxInfo 1/1/N:13,1,2,3,4,12,5,9,7,6,10,8,11,14,16,15,17/F:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d7;s6;s10;s7w10;s9;d5;s9s14;s8s11;d11;s1;s2;s3;s4;s5;s12;s13;s13;s13;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.4585,-.9594,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;5.123,-2.5419,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.6231,-3.408,0;6.3272,-1.4555,0;6.1192,-2.4384,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.4054,-.4623,0;2.6682,-1.6351,0;5.0561,-3.6579,0;4.19,-3.158,0;4.3731,-3.841,0;6.4537,-2.81,0;2.8483,1.7924,0;

Duplicates CHEMBL5187089_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t0.sdf

Formula	C₁₃H₁₁N₃O
MW	225.25
InChIKey	LYCMEUZISMOUCB-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
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	1.6
logP	2.3488
PSA	57.78
MR	69.2504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.01612
PM7_Total_Energy_ev	-2597.85791
PM7_Electronic_Energy_ev	-16360.44129
PM7_Dipole_Debye	3.64122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	244.6
PM7_COSMO_Volue_cubic_ang	261.72
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.928231414267835
OPENEYE_Name	(3~{Z})-3-[(5-methyl-1~{H}-pyrazol-4-yl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3cn[nH]c3C)C(=O)N2
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1cn[nH]c1C)cccc2
InChI	1/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7H,1H3,(H,14,16)(H,15,17)/f/h15-16H
InChI_3D	1S/C13H11N3O/c1-8-9(7-14-16-8)6-11-10-4-2-3-5-12(10)15-13(11)17/h2-7H,1H3,(H,14,16)(H,15,17)/b11-6-
AuxInfo	1/1/N:13,1,2,3,4,12,5,9,7,6,10,8,11,14,16,15,17/F:m/rA:28nCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;d7;s6;s10;s7w10;s9;d5;s9s14;s8s11;d11;s1;s2;s3;s4;s5;s12;s13;s13;s13;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.4585,-.9594,0;1.736,-.0012,0;4.7145,-1.6275,0;1.736,1.0058,0;5.123,-2.5419,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.6231,-3.408,0;6.3272,-1.4555,0;6.1192,-2.4384,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.4054,-.4623,0;2.6682,-1.6351,0;5.0561,-3.6579,0;4.19,-3.158,0;4.3731,-3.841,0;6.4537,-2.81,0;2.8483,1.7924,0;
Duplicates	CHEMBL5187089_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187089_t0.sdf