CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186457_t0 (2528309)

Formula C₂₃H₁₉N₅O₄

MW 429.43

InChIKey ICHIIYAOZGAXOQ-XEDKZAKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.3753

PSA 147.3

MR 120.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.38745

PM7_Total_Energy_ev -5193.67205

PM7_Electronic_Energy_ev -42874.82385

PM7_Dipole_Debye 3.03972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 428.32

PM7_COSMO_Volue_cubic_ang 495.92

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.2630499752597726

OPENEYE_Name 3-[(2~{Z})-2-[5-[(2-aminopyrimidin-4-yl)methylcarbamoyl]-2-oxo-indolin-3-ylidene]ethyl]benzoic acid

SMILES c1cc(cc(c1)CC=C2c3cc(ccc3NC2=O)C(=O)NCc4ccnc(n4)N)C(=O)O

Canonical_SMILES Nc1nccc(n1)CNC(=O)c1ccc2c(c1)/C(=C/Cc1cccc(c1)C(=O)O)/C(=O)N2

InChI 1/C23H19N5O4/c24-23-25-9-8-16(27-23)12-26-20(29)14-5-7-19-18(11-14)17(21(30)28-19)6-4-13-2-1-3-15(10-13)22(31)32/h1-3,5-11H,4,12H2,(H,26,29)(H,28,30)(H,31,32)(H2,24,25,27)/f/h26,28,31H,24H2

InChI_3D 1S/C23H19N5O4/c24-23-25-9-8-16(27-23)12-26-20(29)14-5-7-19-18(11-14)17(21(30)28-19)6-4-13-2-1-3-15(10-13)22(31)32/h1-3,5-11H,4,12H2,(H,26,29)(H,28,30)(H,31,32)(H2,24,25,27)/b17-6-

AuxInfo 1/1/N:1,4,2,22,3,19,5,6,9,8,7,23,13,11,12,15,17,10,14,20,18,21,16,27,24,28,25,26,30,29,31,32/E:(31,32)/F:1,4,2,22,3,19,5,6,9,8,7,23,13,11,12,15,17,10,14,20,18,21,16,27,24,28,25,26,30,29,32,31/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s7;s3d7;s2d8;d4s8;s5d10;s6;;s10;s17;w17;s11;s12;s13s19;s15;s9d16;d15s16;s14s18;s16;s20s23;d18;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s23;s23;s26;s27;s27;s28;s32;/rC:6.2585,-2.8426,0;6.9255,-2.0976,0;0,1.0058,0;5.2752,-2.6336,0;.868,1.5138,0;-2.5902,-3.5037,0;.868,-.4978,0;5.6361,-.9365,0;-3.46,-4.0075,0;1.736,-.0012,0;;6.6193,-1.1456,0;4.959,-1.6795,0;1.736,1.0058,0;-2.5945,-2.5038,0;-4.3295,-2.5064,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.2895,-.4034,0;3.9809,-1.4715,0;-1.7292,-2.0025,0;-4.3339,-3.5114,0;-3.4598,-2.0026,0;2.6938,1.3169,0;-5.1948,-2.0052,0;-.8639,-1.5013,0;4.2858,.5024,0;-1.732,-.0025,0;8.2674,-.6128,0;6.9819,.5481,0;6.4136,-3.318,0;7.4146,-2.2016,0;-.4337,1.2545,0;4.9418,-3.0061,0;.868,2.0138,0;-2.1565,-3.7525,0;.8677,-.9978,0;5.483,-.4605,0;-3.4578,-4.5075,0;2.6682,-1.6351,0;3.8769,-1.9606,0;4.0849,-.9825,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-5.6282,-2.2545,0;-5.1941,-1.5052,0;-.4305,-1.7506,0;7.3171,.9192,0;

Duplicates CHEMBL5186457_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t0.sdf

Formula	C₂₃H₁₉N₅O₄
MW	429.43
InChIKey	ICHIIYAOZGAXOQ-XEDKZAKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.3753
PSA	147.3
MR	120.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.38745
PM7_Total_Energy_ev	-5193.67205
PM7_Electronic_Energy_ev	-42874.82385
PM7_Dipole_Debye	3.03972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	428.32
PM7_COSMO_Volue_cubic_ang	495.92
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.2630499752597726
OPENEYE_Name	3-[(2~{Z})-2-[5-[(2-aminopyrimidin-4-yl)methylcarbamoyl]-2-oxo-indolin-3-ylidene]ethyl]benzoic acid
SMILES	c1cc(cc(c1)CC=C2c3cc(ccc3NC2=O)C(=O)NCc4ccnc(n4)N)C(=O)O
Canonical_SMILES	Nc1nccc(n1)CNC(=O)c1ccc2c(c1)/C(=C/Cc1cccc(c1)C(=O)O)/C(=O)N2
InChI	1/C23H19N5O4/c24-23-25-9-8-16(27-23)12-26-20(29)14-5-7-19-18(11-14)17(21(30)28-19)6-4-13-2-1-3-15(10-13)22(31)32/h1-3,5-11H,4,12H2,(H,26,29)(H,28,30)(H,31,32)(H2,24,25,27)/f/h26,28,31H,24H2
InChI_3D	1S/C23H19N5O4/c24-23-25-9-8-16(27-23)12-26-20(29)14-5-7-19-18(11-14)17(21(30)28-19)6-4-13-2-1-3-15(10-13)22(31)32/h1-3,5-11H,4,12H2,(H,26,29)(H,28,30)(H,31,32)(H2,24,25,27)/b17-6-
AuxInfo	1/1/N:1,4,2,22,3,19,5,6,9,8,7,23,13,11,12,15,17,10,14,20,18,21,16,27,24,28,25,26,30,29,31,32/E:(31,32)/F:1,4,2,22,3,19,5,6,9,8,7,23,13,11,12,15,17,10,14,20,18,21,16,27,24,28,25,26,30,29,32,31/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s7;s3d7;s2d8;d4s8;s5d10;s6;;s10;s17;w17;s11;s12;s13s19;s15;s9d16;d15s16;s14s18;s16;s20s23;d18;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s23;s23;s26;s27;s27;s28;s32;/rC:6.2585,-2.8426,0;6.9255,-2.0976,0;0,1.0058,0;5.2752,-2.6336,0;.868,1.5138,0;-2.5902,-3.5037,0;.868,-.4978,0;5.6361,-.9365,0;-3.46,-4.0075,0;1.736,-.0012,0;;6.6193,-1.1456,0;4.959,-1.6795,0;1.736,1.0058,0;-2.5945,-2.5038,0;-4.3295,-2.5064,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;7.2895,-.4034,0;3.9809,-1.4715,0;-1.7292,-2.0025,0;-4.3339,-3.5114,0;-3.4598,-2.0026,0;2.6938,1.3169,0;-5.1948,-2.0052,0;-.8639,-1.5013,0;4.2858,.5024,0;-1.732,-.0025,0;8.2674,-.6128,0;6.9819,.5481,0;6.4136,-3.318,0;7.4146,-2.2016,0;-.4337,1.2545,0;4.9418,-3.0061,0;.868,2.0138,0;-2.1565,-3.7525,0;.8677,-.9978,0;5.483,-.4605,0;-3.4578,-4.5075,0;2.6682,-1.6351,0;3.8769,-1.9606,0;4.0849,-.9825,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-5.6282,-2.2545,0;-5.1941,-1.5052,0;-.4305,-1.7506,0;7.3171,.9192,0;
Duplicates	CHEMBL5186457_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t0.sdf