CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185538_t1 (2527333)

Formula C₂₅H₂₅FN₄O₄

MW 464.5

InChIKey WEZATZKBWJEQCP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.0879

PSA 108.86

MR 127.73

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.78252

PM7_Total_Energy_ev -5797.25403

PM7_Electronic_Energy_ev -49537.7403

PM7_Dipole_Debye 10.56446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 468.77

PM7_COSMO_Volue_cubic_ang 534.6

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 3.702276135005974

OPENEYE_Name (3~{Z})-~{N}-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-3-(1-hydroxy-2,2-dimethyl-propylidene)-7-oxo-indolizine-1-carboxamide

SMILES c1c(c(c(cc1CO)NC(=O)c2cc(=C(C(C)(C)C)O)n3c2cc(=O)cc3)F)c4cnn(c4)C

Canonical_SMILES OCc1cc(NC(=O)c2c/c(=C(C(C)(C)C)/O)/n3c2cc(=O)cc3)c(c(c1)c1cnn(c1)C)F

InChI 1/C25H25FN4O4/c1-25(2,3)23(33)21-10-18(20-9-16(32)5-6-30(20)21)24(34)28-19-8-14(13-31)7-17(22(19)26)15-11-27-29(4)12-15/h5-12,31,33H,13H2,1-4H3,(H,28,34)/f/h28H

InChI_3D 1S/C25H25FN4O4/c1-25(2,3)23(33)21-10-18(20-9-16(32)5-6-30(20)21)24(34)28-19-8-14(13-31)7-17(22(19)26)15-11-27-29(4)12-15/h5-12,31,33H,13H2,1-4H3,(H,28,34)/b23-21-

AuxInfo 1/1/N:20,21,22,23,15,16,1,3,14,2,4,5,24,9,7,17,6,8,10,12,13,11,19,18,25,34,26,29,27,28,33,32,31,30/E:(1,2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;d2;s1d3;s3;s6d10;s8;s2;d12;;d15;s14s15;s8;w13;;;;;s9;s19s20s21s22;d4;s5s23s26;s12s13s16;s10s18;d18;s19;d17;s24;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s31;s33;/rC:3.2536,-5.8734,0;3.2858,-.5036,0;1.9677,-4.7086,0;5.3078,-6.2575,0;5.6544,-4.6775,0;3.9284,-5.1285,0;4.9053,-5.3422,0;2.6938,-1.3184,0;2.2767,-5.6598,0;2.6426,-3.9637,0;3.6264,-4.1698,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;3.2346,1.9753,0;4.4207,1.2051,0;4.0049,3.1614,0;5.1909,2.3911,0;7.4353,-4.7811,0;1.6053,-6.4009,0;4.2128,2.1832,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.9809,-2.4774,0;2.5655,2.7185,0;-.8653,-1.507,0;.9339,-7.142,0;4.2977,-3.4286,0;3.406,-6.3497,0;3.7858,-.5036,0;1.4788,-4.6039,0;5.0545,-6.6886,0;5.6052,-4.1799,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;3.9316,1.1011,0;4.9097,1.309,0;4.5246,.716,0;4.494,3.2653,0;3.901,3.6504,0;3.5158,3.0574,0;5.2949,1.902,0;5.087,2.8802,0;5.68,2.495,0;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;1.2347,-6.0652,0;1.9759,-6.7366,0;1.8445,-2.9086,0;2.0765,2.6146,0;.4452,-7.0366,0;

Duplicates CHEMBL5185538_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185538_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185538_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185538_t1.sdf

Formula	C₂₅H₂₅FN₄O₄
MW	464.5
InChIKey	WEZATZKBWJEQCP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.0879
PSA	108.86
MR	127.73
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.78252
PM7_Total_Energy_ev	-5797.25403
PM7_Electronic_Energy_ev	-49537.7403
PM7_Dipole_Debye	10.56446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	468.77
PM7_COSMO_Volue_cubic_ang	534.6
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	3.702276135005974
OPENEYE_Name	(3~{Z})-~{N}-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-3-(1-hydroxy-2,2-dimethyl-propylidene)-7-oxo-indolizine-1-carboxamide
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(=C(C(C)(C)C)O)n3c2cc(=O)cc3)F)c4cnn(c4)C
Canonical_SMILES	OCc1cc(NC(=O)c2c/c(=C(C(C)(C)C)/O)/n3c2cc(=O)cc3)c(c(c1)c1cnn(c1)C)F
InChI	1/C25H25FN4O4/c1-25(2,3)23(33)21-10-18(20-9-16(32)5-6-30(20)21)24(34)28-19-8-14(13-31)7-17(22(19)26)15-11-27-29(4)12-15/h5-12,31,33H,13H2,1-4H3,(H,28,34)/f/h28H
InChI_3D	1S/C25H25FN4O4/c1-25(2,3)23(33)21-10-18(20-9-16(32)5-6-30(20)21)24(34)28-19-8-14(13-31)7-17(22(19)26)15-11-27-29(4)12-15/h5-12,31,33H,13H2,1-4H3,(H,28,34)/b23-21-
AuxInfo	1/1/N:20,21,22,23,15,16,1,3,14,2,4,5,24,9,7,17,6,8,10,12,13,11,19,18,25,34,26,29,27,28,33,32,31,30/E:(1,2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;d2;s1d3;s3;s6d10;s8;s2;d12;;d15;s14s15;s8;w13;;;;;s9;s19s20s21s22;d4;s5s23s26;s12s13s16;s10s18;d18;s19;d17;s24;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s31;s33;/rC:3.2536,-5.8734,0;3.2858,-.5036,0;1.9677,-4.7086,0;5.3078,-6.2575,0;5.6544,-4.6775,0;3.9284,-5.1285,0;4.9053,-5.3422,0;2.6938,-1.3184,0;2.2767,-5.6598,0;2.6426,-3.9637,0;3.6264,-4.1698,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;3.2346,1.9753,0;4.4207,1.2051,0;4.0049,3.1614,0;5.1909,2.3911,0;7.4353,-4.7811,0;1.6053,-6.4009,0;4.2128,2.1832,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.9809,-2.4774,0;2.5655,2.7185,0;-.8653,-1.507,0;.9339,-7.142,0;4.2977,-3.4286,0;3.406,-6.3497,0;3.7858,-.5036,0;1.4788,-4.6039,0;5.0545,-6.6886,0;5.6052,-4.1799,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;3.9316,1.1011,0;4.9097,1.309,0;4.5246,.716,0;4.494,3.2653,0;3.901,3.6504,0;3.5158,3.0574,0;5.2949,1.902,0;5.087,2.8802,0;5.68,2.495,0;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;1.2347,-6.0652,0;1.9759,-6.7366,0;1.8445,-2.9086,0;2.0765,2.6146,0;.4452,-7.0366,0;
Duplicates	CHEMBL5185538_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185538_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185538_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185538_t1.sdf