CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186457_t1 (2528310)

Formula C₂₃H₁₈N₅O₄

MW 428.43

InChIKey ZCFZYMZZLBWQFU-RXUAVZCINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.5696

PSA 154.55

MR 119.902

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.83684

PM7_Total_Energy_ev -5180.49617

PM7_Electronic_Energy_ev -45012.35737

PM7_Dipole_Debye 11.08973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.188

PM7_LUMO_Energy_ev 1.736

PM7_COSMO_Area_square_ang 380.67

PM7_COSMO_Volue_cubic_ang 490.39

PM7_Electron_Affinity_ev -1.736

PM7_Ionization_Energy_ev 5.188

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -1.726

PM7_Electronigativity_ev 1.726

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 0.4302536106296938

OPENEYE_Name 3-[2-[5-[(~{Z})-(2-aminopyrimidin-4-yl)methylenecarbamoyl]-2-hydroxy-1~{H}-indol-3-yl]ethyl]benzoate

SMILES c1cc(cc(c1)CCc2c3cc(ccc3[nH]c2O)C(=O)N=Cc4ccnc(n4)N)C(=O)[O-]

Canonical_SMILES Nc1nccc(n1)/C=N/C(=O)c1ccc2c(c1)c(CCc1cccc(c1)C(=O)O)c([nH]2)O

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/h1-3,5,7-12,28,30H,4,6H2,(H,31,32)(H2,24,25,27)/p-1/fC23H18N5O4/h24H2/q-1

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/h1-3,5,7-12,28,30H,4,6H2,(H,31,32)(H2,24,25,27)/b26-12-

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:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s7;s3d7;s2d8;d4s8;s5d10;s6;;s10;d17;s17;s11;s12;s13s19;s15;s9d16;d15s16;s14s18;s16;s20w23;s18;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s22;s22;s23;s26;s27;s27;s29;/rC:3.2631,-4.8726,0;4.2419,-5.0777,0;0,1.0058,0;2.9525,-3.9166,0;.868,1.5138,0;-.8596,-3.4988,0;.868,-.4978,0;4.6026,-3.3805,0;-.8581,-4.5039,0;1.736,-.0012,0;;4.9132,-4.3366,0;3.6207,-3.1657,0;1.736,1.0058,0;-1.7277,-3.0025,0;-2.5929,-4.5065,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;5.891,-4.5459,0;3.3117,-2.2146,0;-1.7292,-2.0025,0;-1.7248,-5.0127,0;-2.5944,-3.5014,0;2.6938,1.3169,0;-3.4597,-5.0052,0;-.8639,-1.5013,0;4.2858,.5024,0;-1.732,-.0025,0;6.1986,-5.4975,0;6.5613,-3.8038,0;2.9291,-5.2447,0;4.3964,-5.5533,0;-.4337,1.2545,0;2.4631,-3.8141,0;.868,2.0138,0;-.4273,-3.2476,0;.8677,-.9978,0;4.9383,-3.01,0;-.424,-4.7521,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-2.1625,-1.7531,0;2.8483,1.7924,0;-3.4604,-5.5052,0;-3.8923,-4.7546,0;4.5358,.9354,0;

Duplicates CHEMBL5186457_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t1.sdf

Formula	C₂₃H₁₈N₅O₄
MW	428.43
InChIKey	ZCFZYMZZLBWQFU-RXUAVZCINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.5696
PSA	154.55
MR	119.902
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.83684
PM7_Total_Energy_ev	-5180.49617
PM7_Electronic_Energy_ev	-45012.35737
PM7_Dipole_Debye	11.08973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.188
PM7_LUMO_Energy_ev	1.736
PM7_COSMO_Area_square_ang	380.67
PM7_COSMO_Volue_cubic_ang	490.39
PM7_Electron_Affinity_ev	-1.736
PM7_Ionization_Energy_ev	5.188
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-1.726
PM7_Electronigativity_ev	1.726
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	0.4302536106296938
OPENEYE_Name	3-[2-[5-[(~{Z})-(2-aminopyrimidin-4-yl)methylenecarbamoyl]-2-hydroxy-1~{H}-indol-3-yl]ethyl]benzoate
SMILES	c1cc(cc(c1)CCc2c3cc(ccc3[nH]c2O)C(=O)N=Cc4ccnc(n4)N)C(=O)[O-]
Canonical_SMILES	Nc1nccc(n1)/C=N/C(=O)c1ccc2c(c1)c(CCc1cccc(c1)C(=O)O)c([nH]2)O
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/h1-3,5,7-12,28,30H,4,6H2,(H,31,32)(H2,24,25,27)/p-1/fC23H18N5O4/h24H2/q-1
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/h1-3,5,7-12,28,30H,4,6H2,(H,31,32)(H2,24,25,27)/b26-12-
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:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOO-HHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s7;s3d7;s2d8;d4s8;s5d10;s6;;s10;d17;s17;s11;s12;s13s19;s15;s9d16;d15s16;s14s18;s16;s20w23;s18;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s22;s22;s23;s26;s27;s27;s29;/rC:3.2631,-4.8726,0;4.2419,-5.0777,0;0,1.0058,0;2.9525,-3.9166,0;.868,1.5138,0;-.8596,-3.4988,0;.868,-.4978,0;4.6026,-3.3805,0;-.8581,-4.5039,0;1.736,-.0012,0;;4.9132,-4.3366,0;3.6207,-3.1657,0;1.736,1.0058,0;-1.7277,-3.0025,0;-2.5929,-4.5065,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;5.891,-4.5459,0;3.3117,-2.2146,0;-1.7292,-2.0025,0;-1.7248,-5.0127,0;-2.5944,-3.5014,0;2.6938,1.3169,0;-3.4597,-5.0052,0;-.8639,-1.5013,0;4.2858,.5024,0;-1.732,-.0025,0;6.1986,-5.4975,0;6.5613,-3.8038,0;2.9291,-5.2447,0;4.3964,-5.5533,0;-.4337,1.2545,0;2.4631,-3.8141,0;.868,2.0138,0;-.4273,-3.2476,0;.8677,-.9978,0;4.9383,-3.01,0;-.424,-4.7521,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-2.1625,-1.7531,0;2.8483,1.7924,0;-3.4604,-5.5052,0;-3.8923,-4.7546,0;4.5358,.9354,0;
Duplicates	CHEMBL5186457_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186457_t1.sdf