CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199268_t0 (2542228)

Formula C₁₄H₁₃N₃O

MW 239.28

InChIKey DPFWIRPAJWWMFW-LUXCBXFANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

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 1.83

logP 2.6572

PSA 57.78

MR 74.2164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.54283

PM7_Total_Energy_ev -2747.98886

PM7_Electronic_Energy_ev -18191.22097

PM7_Dipole_Debye 3.26697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 262.7

PM7_COSMO_Volue_cubic_ang 284

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.8503283787159632

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

SMILES c1ccc2c(c1)C(=Cc3c(n[nH]c3C)C)C(=O)N2

Canonical_SMILES O=C1Nc2c(/C/1=C/c1c(C)n[nH]c1C)cccc2

InChI 1/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7H,1-2H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7H,1-2H3,(H,15,18)(H,16,17)/b12-7-

AuxInfo 1/1/N:13,14,1,2,3,4,12,8,9,5,6,10,7,11,17,15,16,18/E:(1,2)(8,9)(16,17)/F:14,13,1,2,3,4,12,9,8,5,6,10,7,11,17,16,15,18/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s5;s10;s6w10;s8;s9;d8;s9s15;s7s11;d11;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;4.9462,-2.3408,0;1.736,1.0058,0;5.3541,-3.2538,0;5.6914,-1.6717,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.8526,-4.1189,0;5.587,-.6771,0;6.3495,-3.154,0;6.5593,-2.1716,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8999,-2.3484,0;5.2851,-4.3697,0;4.42,-3.8681,0;4.6018,-4.5515,0;6.0843,-.625,0;5.0898,-.7293,0;5.5348,-.1799,0;7.0161,-1.9682,0;2.8483,1.7924,0;

Duplicates CHEMBL5199268_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t0.sdf

Formula	C₁₄H₁₃N₃O
MW	239.28
InChIKey	DPFWIRPAJWWMFW-LUXCBXFANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
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	1.83
logP	2.6572
PSA	57.78
MR	74.2164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.54283
PM7_Total_Energy_ev	-2747.98886
PM7_Electronic_Energy_ev	-18191.22097
PM7_Dipole_Debye	3.26697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	262.7
PM7_COSMO_Volue_cubic_ang	284
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.8503283787159632
OPENEYE_Name	(3~{Z})-3-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3c(n[nH]c3C)C)C(=O)N2
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1c(C)n[nH]c1C)cccc2
InChI	1/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7H,1-2H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H13N3O/c1-8-11(9(2)17-16-8)7-12-10-5-3-4-6-13(10)15-14(12)18/h3-7H,1-2H3,(H,15,18)(H,16,17)/b12-7-
AuxInfo	1/1/N:13,14,1,2,3,4,12,8,9,5,6,10,7,11,17,15,16,18/E:(1,2)(8,9)(16,17)/F:14,13,1,2,3,4,12,9,8,5,6,10,7,11,17,16,15,18/rA:31nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s5;s10;s6w10;s8;s9;d8;s9s15;s7s11;d11;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;4.9462,-2.3408,0;1.736,1.0058,0;5.3541,-3.2538,0;5.6914,-1.6717,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.8526,-4.1189,0;5.587,-.6771,0;6.3495,-3.154,0;6.5593,-2.1716,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8999,-2.3484,0;5.2851,-4.3697,0;4.42,-3.8681,0;4.6018,-4.5515,0;6.0843,-.625,0;5.0898,-.7293,0;5.5348,-.1799,0;7.0161,-1.9682,0;2.8483,1.7924,0;
Duplicates	CHEMBL5199268_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199268_t0.sdf