CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104409 (4580)

Formula C₂₀H₁₅N₃O₂

MW 329.36

InChIKey UUTKMGHDUJEUEK-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.9707

PSA 73.99

MR 100.704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.68845

PM7_Total_Energy_ev -3807.14733

PM7_Electronic_Energy_ev -27573.09038

PM7_Dipole_Debye 6.5148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 350.46

PM7_COSMO_Volue_cubic_ang 379.89

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.0141440217391304

OPENEYE_Name ~{N}-[(3~{Z})-2-oxo-3-(1~{H}-pyrrol-2-ylmethylene)indolin-5-yl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(=Cc4ccc[nH]4)C(=O)N3

Canonical_SMILES O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)NC(=O)c1ccccc1

InChI 1/C20H15N3O2/c24-19(13-5-2-1-3-6-13)22-15-8-9-18-16(12-15)17(20(25)23-18)11-14-7-4-10-21-14/h1-12,21H,(H,22,24)(H,23,25)/f/h22-23H

InChI_3D 1S/C20H15N3O2/c24-19(13-5-2-1-3-6-13)22-15-8-9-18-16(12-15)17(20(25)23-18)11-14-7-4-10-21-14/h1-12,21H,(H,22,24)(H,23,25)/b17-11-

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,11,19,10,13,16,15,12,17,14,20,18,21,23,22,25,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s12;s17;s16w17;s13;s11s16;s14s18;s15s20;d18;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s22;s23;/rC:-3.4688,-3.0102,0;-3.4731,-2.0102,0;-2.6034,-3.5115,0;6.1189,-2.4388,0;-2.6033,-1.5063,0;-1.7336,-3.0076,0;.868,1.5138,0;0,1.0058,0;5.1228,-2.5421,0;.868,-.4978,0;6.3257,-1.4605,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8639,-1.5013,0;5.4618,-.9561,0;2.6938,1.3169,0;-.8653,-.5013,0;4.2858,.5024,0;.0029,-2,0;-3.9014,-3.2608,0;-3.9068,-1.7615,0;-2.6034,-4.0115,0;6.4534,-2.8105,0;-2.6055,-1.0063,0;-1.301,-3.2583,0;.868,2.0138,0;-.4337,1.2545,0;4.8727,-2.975,0;.8677,-.9978,0;6.7828,-1.258,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates CHEMBL104409

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104409.sdf

Formula	C₂₀H₁₅N₃O₂
MW	329.36
InChIKey	UUTKMGHDUJEUEK-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.9707
PSA	73.99
MR	100.704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.68845
PM7_Total_Energy_ev	-3807.14733
PM7_Electronic_Energy_ev	-27573.09038
PM7_Dipole_Debye	6.5148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	350.46
PM7_COSMO_Volue_cubic_ang	379.89
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.0141440217391304
OPENEYE_Name	~{N}-[(3~{Z})-2-oxo-3-(1~{H}-pyrrol-2-ylmethylene)indolin-5-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(=Cc4ccc[nH]4)C(=O)N3
Canonical_SMILES	O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)NC(=O)c1ccccc1
InChI	1/C20H15N3O2/c24-19(13-5-2-1-3-6-13)22-15-8-9-18-16(12-15)17(20(25)23-18)11-14-7-4-10-21-14/h1-12,21H,(H,22,24)(H,23,25)/f/h22-23H
InChI_3D	1S/C20H15N3O2/c24-19(13-5-2-1-3-6-13)22-15-8-9-18-16(12-15)17(20(25)23-18)11-14-7-4-10-21-14/h1-12,21H,(H,22,24)(H,23,25)/b17-11-
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,11,19,10,13,16,15,12,17,14,20,18,21,23,22,25,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s12;s17;s16w17;s13;s11s16;s14s18;s15s20;d18;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s22;s23;/rC:-3.4688,-3.0102,0;-3.4731,-2.0102,0;-2.6034,-3.5115,0;6.1189,-2.4388,0;-2.6033,-1.5063,0;-1.7336,-3.0076,0;.868,1.5138,0;0,1.0058,0;5.1228,-2.5421,0;.868,-.4978,0;6.3257,-1.4605,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8639,-1.5013,0;5.4618,-.9561,0;2.6938,1.3169,0;-.8653,-.5013,0;4.2858,.5024,0;.0029,-2,0;-3.9014,-3.2608,0;-3.9068,-1.7615,0;-2.6034,-4.0115,0;6.4534,-2.8105,0;-2.6055,-1.0063,0;-1.301,-3.2583,0;.868,2.0138,0;-.4337,1.2545,0;4.8727,-2.975,0;.8677,-.9978,0;6.7828,-1.258,0;2.6682,-1.6351,0;5.411,-.4587,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	CHEMBL104409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104409.sdf