CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195748 (2538478)

Formula C₁₉H₁₇N₃O₄

MW 351.36

InChIKey IKGSWBSSPXKAKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.4274

PSA 81.62

MR 98.21

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.6185

PM7_Total_Energy_ev -4301.34488

PM7_Electronic_Energy_ev -32656.54059

PM7_Dipole_Debye 7.61947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 361.63

PM7_COSMO_Volue_cubic_ang 406.78

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.5027448386253757

OPENEYE_Name methyl (4~{Z})-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-(pyrimidin-5-ylmethylene)pyrrole-3-carboxylate

SMILES c1cc(cc(c1)OC)N2C(=C(C(=Cc3cncnc3)C2=O)C(=O)OC)C

Canonical_SMILES COC(=O)C1=C(C)N(C(=O)/C/1=Cc1cncnc1)c1cccc(c1)OC

InChI 1/C19H17N3O4/c1-12-17(19(24)26-3)16(7-13-9-20-11-21-10-13)18(23)22(12)14-5-4-6-15(8-14)25-2/h4-11H,1-3H3

InChI_3D 1S/C19H17N3O4/c1-12-17(19(24)26-3)16(7-13-9-20-11-21-10-13)18(23)22(12)14-5-4-6-15(8-14)25-2/h4-11H,1-3H3/b16-7-

AuxInfo 1/0/N:17,18,19,1,2,3,15,4,5,6,7,12,8,9,10,13,11,14,16,20,21,22,23,24,25,26/E:(9,10)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s6;s2d4;d3s4;;d11;s11;s13;s8w13;s11;s12;;;s5d7;d6s7;s9s12s14;d14;d16;s10s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.4012,-5.5792,0;-.182,-4.7668,0;1.4012,-5.4769,0;1.2246,-3.7509,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.2247,-3.8532,0;1.818,-4.5623,0;-1.6741,-2.09,0;-1.3624,-3.0401,0;-.864,-1.5012,0;-.0521,-2.0878,0;-.8653,-.5012,0;-2.6256,-1.7824,0;-1.9504,-3.849,0;3.2221,-3.5481,0;-3.7865,-.497,0;.8674,1.5126,0;1.7348,0,0;-.362,-3.0434,0;.8984,-1.7773,0;-3.3677,-2.4526,0;2.8128,-4.4605,0;-2.835,-.8046,0;.1959,-6.0351,0;-.6794,-4.8177,0;1.6927,-5.8831,0;1.4279,-3.2941,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-1.2987,-.2518,0;-2.3548,-3.555,0;-1.546,-4.143,0;-2.2444,-4.2534,0;2.7659,-3.3435,0;3.6783,-3.7528,0;3.4267,-3.0919,0;-3.6327,-.0212,0;-3.9403,-.9727,0;-4.2622,-.3432,0;

Duplicates CHEMBL5195748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195748.sdf

Formula	C₁₉H₁₇N₃O₄
MW	351.36
InChIKey	IKGSWBSSPXKAKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.4274
PSA	81.62
MR	98.21
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.6185
PM7_Total_Energy_ev	-4301.34488
PM7_Electronic_Energy_ev	-32656.54059
PM7_Dipole_Debye	7.61947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	361.63
PM7_COSMO_Volue_cubic_ang	406.78
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.5027448386253757
OPENEYE_Name	methyl (4~{Z})-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-(pyrimidin-5-ylmethylene)pyrrole-3-carboxylate
SMILES	c1cc(cc(c1)OC)N2C(=C(C(=Cc3cncnc3)C2=O)C(=O)OC)C
Canonical_SMILES	COC(=O)C1=C(C)N(C(=O)/C/1=Cc1cncnc1)c1cccc(c1)OC
InChI	1/C19H17N3O4/c1-12-17(19(24)26-3)16(7-13-9-20-11-21-10-13)18(23)22(12)14-5-4-6-15(8-14)25-2/h4-11H,1-3H3
InChI_3D	1S/C19H17N3O4/c1-12-17(19(24)26-3)16(7-13-9-20-11-21-10-13)18(23)22(12)14-5-4-6-15(8-14)25-2/h4-11H,1-3H3/b16-7-
AuxInfo	1/0/N:17,18,19,1,2,3,15,4,5,6,7,12,8,9,10,13,11,14,16,20,21,22,23,24,25,26/E:(9,10)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s6;s2d4;d3s4;;d11;s11;s13;s8w13;s11;s12;;;s5d7;d6s7;s9s12s14;d14;d16;s10s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.4012,-5.5792,0;-.182,-4.7668,0;1.4012,-5.4769,0;1.2246,-3.7509,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.2247,-3.8532,0;1.818,-4.5623,0;-1.6741,-2.09,0;-1.3624,-3.0401,0;-.864,-1.5012,0;-.0521,-2.0878,0;-.8653,-.5012,0;-2.6256,-1.7824,0;-1.9504,-3.849,0;3.2221,-3.5481,0;-3.7865,-.497,0;.8674,1.5126,0;1.7348,0,0;-.362,-3.0434,0;.8984,-1.7773,0;-3.3677,-2.4526,0;2.8128,-4.4605,0;-2.835,-.8046,0;.1959,-6.0351,0;-.6794,-4.8177,0;1.6927,-5.8831,0;1.4279,-3.2941,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-1.2987,-.2518,0;-2.3548,-3.555,0;-1.546,-4.143,0;-2.2444,-4.2534,0;2.7659,-3.3435,0;3.6783,-3.7528,0;3.4267,-3.0919,0;-3.6327,-.0212,0;-3.9403,-.9727,0;-4.2622,-.3432,0;
Duplicates	CHEMBL5195748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195748.sdf