CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198835_t1 (2541776)

Formula C₂₄H₂₁FN₄O₄

MW 448.45

InChIKey BAFNPOFXPVGBJA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

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 1.47

logP 2.8596

PSA 108.86

MR 121.069

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.91453

PM7_Total_Energy_ev -5619.2242

PM7_Electronic_Energy_ev -45316.91992

PM7_Dipole_Debye 10.13685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 454.46

PM7_COSMO_Volue_cubic_ang 503.82

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 6.679

PM7_Global_Hardness_ev 3.3395

PM7_Global_Softness_ev 0.29944602485402005

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.834875

PM7_Electrophilicity_ev 3.6990373184608476

OPENEYE_Name (3~{Z})-~{N}-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]-3-(1-hydroxyethylidene)-7-oxo-indolizine-1-carboxamide

SMILES c1c(c(c(cc1CO)NC(=O)c2cc(=C(C)O)n3c2cc(=O)cc3)F)c4cnn(c4)C5CC5

Canonical_SMILES OCc1cc(NC(=O)c2c/c(=C(/O)C)/n3c2cc(=O)cc3)c(c(c1)c1cnn(c1)C1CC1)F

InChI 1/C24H21FN4O4/c1-13(31)21-9-19(22-8-17(32)4-5-28(21)22)24(33)27-20-7-14(12-30)6-18(23(20)25)15-10-26-29(11-15)16-2-3-16/h4-11,16,30-31H,2-3,12H2,1H3,(H,27,33)/f/h27H

InChI_3D 1S/C24H21FN4O4/c1-13(31)21-9-19(22-8-17(32)4-5-28(21)22)24(33)27-20-7-14(12-30)6-18(23(20)25)15-10-26-29(11-15)16-2-3-16/h4-11,16,30-31H,2-3,12H2,1H3,(H,27,33)/b21-13-

AuxInfo 1/1/N:23,20,21,15,16,1,3,14,2,4,5,24,19,9,7,22,17,6,8,10,13,12,11,18,33,25,28,27,26,32,30,31,29/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;d2;s1d3;s3;s6d10;s8;s2;d12;;d15;s14s15;s8;w13;;s20;s20s21;s19;s9;d4;s5s22s25;s12s13s16;s10s18;d18;s19;d17;s24;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s30;s32;/rC:4.9179,-5.3328,0;3.2858,-.5036,0;5.2737,-3.6346,0;3.4816,-6.8508,0;2.2726,-5.7761,0;3.9341,-5.1266,0;3.2693,-5.8737,0;2.6938,-1.3184,0;5.5827,-4.5857,0;4.2899,-3.4285,0;3.6151,-4.1735,0;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;3.0029,1.262,0;.5113,-5.9801,0;-.1001,-6.7714,0;.8926,-6.9066,0;3.981,1.4699,0;6.5615,-4.7908,0;2.6206,-7.3602,0;1.8695,-6.693,0;1.736,0,0;3.9809,-2.4774,0;2.3336,-3.0126,0;2.3337,2.0052,0;-.8653,-1.507,0;7.5402,-4.9959,0;2.6363,-3.9684,0;5.0745,-5.8076,0;3.7858,-.5036,0;5.6077,-3.2626,0;3.9399,-7.0507,0;2.02,-5.3446,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;.1746,-5.6105,0;.9337,-5.7126,0;-.2524,-7.2477,0;-.5428,-6.5389,0;.9126,-7.4062,0;4.0849,.9808,0;3.8771,1.959,0;4.4701,1.5739,0;6.664,-4.3014,0;6.459,-5.2802,0;4.3155,-2.1059,0;1.8447,1.9013,0;7.8737,-4.6233,0;

Duplicates CHEMBL5198835_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198835_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198835_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198835_t1.sdf

Formula	C₂₄H₂₁FN₄O₄
MW	448.45
InChIKey	BAFNPOFXPVGBJA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
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	1.47
logP	2.8596
PSA	108.86
MR	121.069
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.91453
PM7_Total_Energy_ev	-5619.2242
PM7_Electronic_Energy_ev	-45316.91992
PM7_Dipole_Debye	10.13685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	454.46
PM7_COSMO_Volue_cubic_ang	503.82
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	6.679
PM7_Global_Hardness_ev	3.3395
PM7_Global_Softness_ev	0.29944602485402005
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.834875
PM7_Electrophilicity_ev	3.6990373184608476
OPENEYE_Name	(3~{Z})-~{N}-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]-3-(1-hydroxyethylidene)-7-oxo-indolizine-1-carboxamide
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(=C(C)O)n3c2cc(=O)cc3)F)c4cnn(c4)C5CC5
Canonical_SMILES	OCc1cc(NC(=O)c2c/c(=C(/O)C)/n3c2cc(=O)cc3)c(c(c1)c1cnn(c1)C1CC1)F
InChI	1/C24H21FN4O4/c1-13(31)21-9-19(22-8-17(32)4-5-28(21)22)24(33)27-20-7-14(12-30)6-18(23(20)25)15-10-26-29(11-15)16-2-3-16/h4-11,16,30-31H,2-3,12H2,1H3,(H,27,33)/f/h27H
InChI_3D	1S/C24H21FN4O4/c1-13(31)21-9-19(22-8-17(32)4-5-28(21)22)24(33)27-20-7-14(12-30)6-18(23(20)25)15-10-26-29(11-15)16-2-3-16/h4-11,16,30-31H,2-3,12H2,1H3,(H,27,33)/b21-13-
AuxInfo	1/1/N:23,20,21,15,16,1,3,14,2,4,5,24,19,9,7,22,17,6,8,10,13,12,11,18,33,25,28,27,26,32,30,31,29/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;d2;s1d3;s3;s6d10;s8;s2;d12;;d15;s14s15;s8;w13;;s20;s20s21;s19;s9;d4;s5s22s25;s12s13s16;s10s18;d18;s19;d17;s24;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s30;s32;/rC:4.9179,-5.3328,0;3.2858,-.5036,0;5.2737,-3.6346,0;3.4816,-6.8508,0;2.2726,-5.7761,0;3.9341,-5.1266,0;3.2693,-5.8737,0;2.6938,-1.3184,0;5.5827,-4.5857,0;4.2899,-3.4285,0;3.6151,-4.1735,0;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;3.0029,1.262,0;.5113,-5.9801,0;-.1001,-6.7714,0;.8926,-6.9066,0;3.981,1.4699,0;6.5615,-4.7908,0;2.6206,-7.3602,0;1.8695,-6.693,0;1.736,0,0;3.9809,-2.4774,0;2.3336,-3.0126,0;2.3337,2.0052,0;-.8653,-1.507,0;7.5402,-4.9959,0;2.6363,-3.9684,0;5.0745,-5.8076,0;3.7858,-.5036,0;5.6077,-3.2626,0;3.9399,-7.0507,0;2.02,-5.3446,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;.1746,-5.6105,0;.9337,-5.7126,0;-.2524,-7.2477,0;-.5428,-6.5389,0;.9126,-7.4062,0;4.0849,.9808,0;3.8771,1.959,0;4.4701,1.5739,0;6.664,-4.3014,0;6.459,-5.2802,0;4.3155,-2.1059,0;1.8447,1.9013,0;7.8737,-4.6233,0;
Duplicates	CHEMBL5198835_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198835_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198835_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198835_t1.sdf