CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186696_t0 (2528568)

Formula C₂₂H₁₆N₄O₄

MW 400.39

InChIKey DWFOADJKQXTACW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.1462

PSA 111.43

MR 114.567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.30742

PM7_Total_Energy_ev -4839.15896

PM7_Electronic_Energy_ev -37985.69571

PM7_Dipole_Debye 11.2064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 404.15

PM7_COSMO_Volue_cubic_ang 454.69

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.542924906896109

OPENEYE_Name ~{N}-[(~{E})-[1-[(3-nitrophenyl)methyl]-2-oxo-indolin-3-ylidene]amino]benzamide

SMILES c1ccc(cc1)C(=O)NN=C2c3ccccc3N(C2=O)Cc4cccc(c4)[N+](=O)[O-]

Canonical_SMILES O=C1N(Cc2cccc(c2)[N](=O)O)c2c(/C/1=NNC(=O)c1ccccc1)cccc2

InChI 1/C22H16N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)/f/h24H

InChI_3D 1S/C22H17N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)(H,29,30)/b23-20+

AuxInfo 1/1/N:1,3,4,2,5,6,10,8,9,12,7,11,13,22,16,15,18,14,17,19,21,20,23,25,24,26,29,28,27,30/E:(2,3)(8,9)(29,30)/F:m/E:m/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;s14;s19;s15;s16;w19;s17s20s22;s21s23;s18;s26;d20;d21;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:.6281,-5.1948,0;;.3164,-4.2446,0;1.6057,-5.4056,0;0,1.0058,0;2.9486,4.9156,0;.868,-.4978,0;.989,-3.4976,0;2.2783,-4.6586,0;2.6437,3.9631,0;.868,1.5138,0;3.9315,5.126,0;4.2947,3.4295,0;1.736,-.0012,0;1.9734,-3.7009,0;3.3118,3.219,0;1.736,1.0058,0;4.6096,4.384,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.5874,4.5934,0;5.8951,5.5449,0;4.2858,.5024,0;3.6207,-3.1657,0;6.2576,3.8512,0;.2935,-5.5664,0;-.4327,-.2506,0;-.1728,-4.1413,0;1.7595,-5.8814,0;-.4337,1.2545,0;2.613,5.2862,0;.8677,-.9978,0;.8331,-3.0226,0;2.7671,-4.7641,0;2.1548,3.8585,0;.868,2.0138,0;4.0839,5.6022,0;4.6288,3.0574,0;3.4783,2.1135,0;2.5273,2.4225,0;1.8445,-1.9027,0;

Duplicates CHEMBL5186696_t0;CHEMBL5186696_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186696_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186696_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186696_t0.sdf

Formula	C₂₂H₁₆N₄O₄
MW	400.39
InChIKey	DWFOADJKQXTACW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.1462
PSA	111.43
MR	114.567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.30742
PM7_Total_Energy_ev	-4839.15896
PM7_Electronic_Energy_ev	-37985.69571
PM7_Dipole_Debye	11.2064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	404.15
PM7_COSMO_Volue_cubic_ang	454.69
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.542924906896109
OPENEYE_Name	~{N}-[(~{E})-[1-[(3-nitrophenyl)methyl]-2-oxo-indolin-3-ylidene]amino]benzamide
SMILES	c1ccc(cc1)C(=O)NN=C2c3ccccc3N(C2=O)Cc4cccc(c4)[N+](=O)[O-]
Canonical_SMILES	O=C1N(Cc2cccc(c2)[N](=O)O)c2c(/C/1=NNC(=O)c1ccccc1)cccc2
InChI	1/C22H16N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)/f/h24H
InChI_3D	1S/C22H17N4O4/c27-21(16-8-2-1-3-9-16)24-23-20-18-11-4-5-12-19(18)25(22(20)28)14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)(H,29,30)/b23-20+
AuxInfo	1/1/N:1,3,4,2,5,6,10,8,9,12,7,11,13,22,16,15,18,14,17,19,21,20,23,25,24,26,29,28,27,30/E:(2,3)(8,9)(29,30)/F:m/E:m/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;s14;s19;s15;s16;w19;s17s20s22;s21s23;s18;s26;d20;d21;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s25;/rC:.6281,-5.1948,0;;.3164,-4.2446,0;1.6057,-5.4056,0;0,1.0058,0;2.9486,4.9156,0;.868,-.4978,0;.989,-3.4976,0;2.2783,-4.6586,0;2.6437,3.9631,0;.868,1.5138,0;3.9315,5.126,0;4.2947,3.4295,0;1.736,-.0012,0;1.9734,-3.7009,0;3.3118,3.219,0;1.736,1.0058,0;4.6096,4.384,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.5874,4.5934,0;5.8951,5.5449,0;4.2858,.5024,0;3.6207,-3.1657,0;6.2576,3.8512,0;.2935,-5.5664,0;-.4327,-.2506,0;-.1728,-4.1413,0;1.7595,-5.8814,0;-.4337,1.2545,0;2.613,5.2862,0;.8677,-.9978,0;.8331,-3.0226,0;2.7671,-4.7641,0;2.1548,3.8585,0;.868,2.0138,0;4.0839,5.6022,0;4.6288,3.0574,0;3.4783,2.1135,0;2.5273,2.4225,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5186696_t0;CHEMBL5186696_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186696_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186696_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186696_t0.sdf