CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190272_t0 (2532462)

Formula C₃₀H₂₃N₅O₄

MW 517.54

InChIKey DUXIDJFLWMQRQM-FSDJKJBSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 4.6602

PSA 119.97

MR 150.886

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.73798

PM7_Total_Energy_ev -6105.88126

PM7_Electronic_Energy_ev -55596.14991

PM7_Dipole_Debye 10.49593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 515.89

PM7_COSMO_Volue_cubic_ang 600.32

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.2714855508530616

OPENEYE_Name ~{N}-[(~{E})-[1-(2-anilino-2-oxo-ethyl)-2-oxo-indolin-3-ylidene]amino]-3-benzamido-benzamide

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)NN=C3c4ccccc4N(C3=O)CC(=O)Nc5ccccc5

Canonical_SMILES O=C(CN1c2ccccc2/C(=NNC(=O)c2cccc(c2)NC(=O)c2ccccc2)/C1=O)Nc1ccccc1

InChI 1/C30H23N5O4/c36-26(31-22-13-5-2-6-14-22)19-35-25-17-8-7-16-24(25)27(30(35)39)33-34-29(38)21-12-9-15-23(18-21)32-28(37)20-10-3-1-4-11-20/h1-18H,19H2,(H,31,36)(H,32,37)(H,34,38)/f/h31-32,34H

InChI_3D 1S/C30H23N5O4/c36-26(31-22-13-5-2-6-14-22)19-35-25-17-8-7-16-24(25)27(30(35)39)33-34-29(38)21-12-9-15-23(18-21)32-28(37)20-10-3-1-4-11-20/h1-18H,19H2,(H,31,36)(H,32,37)(H,34,38)/b33-27+

AuxInfo 1/1/N:1,2,4,5,7,8,3,6,9,11,12,13,15,16,17,10,14,18,30,20,21,23,24,19,22,29,25,27,28,26,34,33,31,35,32,39,37,38,36/E:(3,4)(5,6)(10,11)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;;s3;s4;d5;d9;s6;s7;d8;s9;;d10;d11s12;s13d18;d14s19;d15s16;d17s18;s19;s25;s20;s21;;s29;w25;s22s26s30;s24s27;s23s29;s28s31;d26;d27;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s33;s34;s35;/rC:-4.2781,-4.153,0;3.5729,6.8252,0;;-3.6121,-3.4069,0;-3.9705,-5.1045,0;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;1.6151,-5.3985,0;.868,-.4978,0;-2.6286,-3.6145,0;-2.9869,-5.3121,0;2.281,-4.6524,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;.6315,-5.1908,0;.9899,-3.4933,0;1.736,-.0012,0;-2.311,-4.5682,0;1.9734,-3.7009,0;1.736,1.0058,0;2.9517,4.9132,0;.314,-4.2372,0;2.6938,-.3125,0;3.2858,.5023,0;-1.3326,-4.7747,0;2.6426,-2.9578,0;3.3118,3.219,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.6645,-4.0306,0;2.6427,3.9622,0;2.3336,-2.0067,0;4.2858,.5024,0;-1.0222,-5.7254,0;3.6207,-3.1657,0;4.29,3.4269,0;-4.7673,-4.0497,0;3.7274,7.3008,0;-.4327,-.2506,0;-3.768,-2.9318,0;-4.305,-5.4761,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;1.7709,-5.8735,0;.8677,-.9978,0;-2.2956,-3.2415,0;-2.8332,-5.7879,0;2.7702,-4.7557,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;.2986,-5.5639,0;.8361,-3.0175,0;3.4783,2.1135,0;2.5273,2.4225,0;-.8197,-3.5553,0;2.1536,3.8582,0;1.8445,-1.9027,0;

Duplicates CHEMBL5190272_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190272_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190272_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190272_t0.sdf

Formula	C₃₀H₂₃N₅O₄
MW	517.54
InChIKey	DUXIDJFLWMQRQM-FSDJKJBSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	4.6602
PSA	119.97
MR	150.886
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.73798
PM7_Total_Energy_ev	-6105.88126
PM7_Electronic_Energy_ev	-55596.14991
PM7_Dipole_Debye	10.49593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	515.89
PM7_COSMO_Volue_cubic_ang	600.32
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.2714855508530616
OPENEYE_Name	~{N}-[(~{E})-[1-(2-anilino-2-oxo-ethyl)-2-oxo-indolin-3-ylidene]amino]-3-benzamido-benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)NN=C3c4ccccc4N(C3=O)CC(=O)Nc5ccccc5
Canonical_SMILES	O=C(CN1c2ccccc2/C(=NNC(=O)c2cccc(c2)NC(=O)c2ccccc2)/C1=O)Nc1ccccc1
InChI	1/C30H23N5O4/c36-26(31-22-13-5-2-6-14-22)19-35-25-17-8-7-16-24(25)27(30(35)39)33-34-29(38)21-12-9-15-23(18-21)32-28(37)20-10-3-1-4-11-20/h1-18H,19H2,(H,31,36)(H,32,37)(H,34,38)/f/h31-32,34H
InChI_3D	1S/C30H23N5O4/c36-26(31-22-13-5-2-6-14-22)19-35-25-17-8-7-16-24(25)27(30(35)39)33-34-29(38)21-12-9-15-23(18-21)32-28(37)20-10-3-1-4-11-20/h1-18H,19H2,(H,31,36)(H,32,37)(H,34,38)/b33-27+
AuxInfo	1/1/N:1,2,4,5,7,8,3,6,9,11,12,13,15,16,17,10,14,18,30,20,21,23,24,19,22,29,25,27,28,26,34,33,31,35,32,39,37,38,36/E:(3,4)(5,6)(10,11)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;;s3;s4;d5;d9;s6;s7;d8;s9;;d10;d11s12;s13d18;d14s19;d15s16;d17s18;s19;s25;s20;s21;;s29;w25;s22s26s30;s24s27;s23s29;s28s31;d26;d27;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s33;s34;s35;/rC:-4.2781,-4.153,0;3.5729,6.8252,0;;-3.6121,-3.4069,0;-3.9705,-5.1045,0;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;1.6151,-5.3985,0;.868,-.4978,0;-2.6286,-3.6145,0;-2.9869,-5.3121,0;2.281,-4.6524,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;.6315,-5.1908,0;.9899,-3.4933,0;1.736,-.0012,0;-2.311,-4.5682,0;1.9734,-3.7009,0;1.736,1.0058,0;2.9517,4.9132,0;.314,-4.2372,0;2.6938,-.3125,0;3.2858,.5023,0;-1.3326,-4.7747,0;2.6426,-2.9578,0;3.3118,3.219,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.6645,-4.0306,0;2.6427,3.9622,0;2.3336,-2.0067,0;4.2858,.5024,0;-1.0222,-5.7254,0;3.6207,-3.1657,0;4.29,3.4269,0;-4.7673,-4.0497,0;3.7274,7.3008,0;-.4327,-.2506,0;-3.768,-2.9318,0;-4.305,-5.4761,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;1.7709,-5.8735,0;.8677,-.9978,0;-2.2956,-3.2415,0;-2.8332,-5.7879,0;2.7702,-4.7557,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;.2986,-5.5639,0;.8361,-3.0175,0;3.4783,2.1135,0;2.5273,2.4225,0;-.8197,-3.5553,0;2.1536,3.8582,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5190272_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190272_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190272_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190272_t0.sdf