CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106944 (7373)

Formula C₁₉H₁₃N₃O₂

MW 315.33

InChIKey SPELPSFWHJLDOQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.2714

PSA 74.85

MR 94.1589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.96115

PM7_Total_Energy_ev -3656.77047

PM7_Electronic_Energy_ev -26094.18943

PM7_Dipole_Debye 3.93241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 328.73

PM7_COSMO_Volue_cubic_ang 360.1

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.404513931373853

OPENEYE_Name (3~{Z})-5-(pyridine-3-carbonyl)-3-(1~{H}-pyrrol-2-ylmethylene)indolin-2-one

SMILES c1cc(cnc1)C(=O)c2ccc3c(c2)C(=Cc4ccc[nH]4)C(=O)N3

Canonical_SMILES O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)C(=O)c1cccnc1

InChI 1/C19H13N3O2/c23-18(13-3-1-7-20-11-13)12-5-6-17-15(9-12)16(19(24)22-17)10-14-4-2-8-21-14/h1-11,21H,(H,22,24)/f/h22H

InChI_3D 1S/C19H13N3O2/c23-18(13-3-1-7-20-11-13)12-5-6-17-15(9-12)16(19(24)22-17)10-14-4-2-8-21-14/h1-11,21H,(H,22,24)/b16-10-

AuxInfo 1/1/N:1,2,3,6,4,5,8,10,7,18,9,12,13,15,11,16,14,19,17,20,21,22,24,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;;d4;s2;;s1;;d2;s7;s4d7;s3d9;s5d11;d6;s11;s16;s15w16;s12s13;d8s9;s10s15;s14s17;d17;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s22;/rC:-3.2485,1.1241,0;6.1189,-2.4388,0;-2.3839,.6216,0;0,1.0058,0;.868,1.5138,0;5.1228,-2.5421,0;.868,-.4978,0;-4.119,.6215,0;-3.2516,-.881,0;6.3257,-1.4605,0;1.736,-.0012,0;;-2.381,-.3784,0;1.736,1.0058,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.5143,-.8772,0;-4.125,-.3836,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-1.5128,-1.8772,0;-3.2478,1.6241,0;6.4534,-2.8105,0;-1.9509,.8716,0;-.4337,1.2545,0;.868,2.0138,0;4.8727,-2.975,0;.8677,-.9978,0;-4.5513,.8728,0;-3.2501,-1.381,0;6.7828,-1.258,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;

Duplicates CHEMBL106944

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106944.sdf

Formula	C₁₉H₁₃N₃O₂
MW	315.33
InChIKey	SPELPSFWHJLDOQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.2714
PSA	74.85
MR	94.1589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.96115
PM7_Total_Energy_ev	-3656.77047
PM7_Electronic_Energy_ev	-26094.18943
PM7_Dipole_Debye	3.93241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	328.73
PM7_COSMO_Volue_cubic_ang	360.1
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.404513931373853
OPENEYE_Name	(3~{Z})-5-(pyridine-3-carbonyl)-3-(1~{H}-pyrrol-2-ylmethylene)indolin-2-one
SMILES	c1cc(cnc1)C(=O)c2ccc3c(c2)C(=Cc4ccc[nH]4)C(=O)N3
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)C(=O)c1cccnc1
InChI	1/C19H13N3O2/c23-18(13-3-1-7-20-11-13)12-5-6-17-15(9-12)16(19(24)22-17)10-14-4-2-8-21-14/h1-11,21H,(H,22,24)/f/h22H
InChI_3D	1S/C19H13N3O2/c23-18(13-3-1-7-20-11-13)12-5-6-17-15(9-12)16(19(24)22-17)10-14-4-2-8-21-14/h1-11,21H,(H,22,24)/b16-10-
AuxInfo	1/1/N:1,2,3,6,4,5,8,10,7,18,9,12,13,15,11,16,14,19,17,20,21,22,24,23/F:m/rA:37nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;;d4;s2;;s1;;d2;s7;s4d7;s3d9;s5d11;d6;s11;s16;s15w16;s12s13;d8s9;s10s15;s14s17;d17;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s22;/rC:-3.2485,1.1241,0;6.1189,-2.4388,0;-2.3839,.6216,0;0,1.0058,0;.868,1.5138,0;5.1228,-2.5421,0;.868,-.4978,0;-4.119,.6215,0;-3.2516,-.881,0;6.3257,-1.4605,0;1.736,-.0012,0;;-2.381,-.3784,0;1.736,1.0058,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.5143,-.8772,0;-4.125,-.3836,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;-1.5128,-1.8772,0;-3.2478,1.6241,0;6.4534,-2.8105,0;-1.9509,.8716,0;-.4337,1.2545,0;.868,2.0138,0;4.8727,-2.975,0;.8677,-.9978,0;-4.5513,.8728,0;-3.2501,-1.381,0;6.7828,-1.258,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;
Duplicates	CHEMBL106944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106944.sdf