CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192803 (2535239)

Formula C₂₇H₂₆FN₅O₅

MW 519.53

InChIKey UMURGYUDULFAPH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.46

logP 4.3574

PSA 118.17

MR 137.466

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.07904

PM7_Total_Energy_ev -6537.77356

PM7_Electronic_Energy_ev -56910.92019

PM7_Dipole_Debye 4.16379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 530.23

PM7_COSMO_Volue_cubic_ang 591.54

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.8967665647298673

OPENEYE_Name [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] ~{N},~{N}-dimethylcarbamate

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

Canonical_SMILES OCc1cc(NC(=O)c2cc(n3c2cc(cc3)OC(=O)N(C)C)C(=O)C)c(c(c1)c1cnn(c1)C1CC1)F

InChI 1/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)/f/h30H

InChI_3D 1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)

AuxInfo 1/1/N:24,25,26,21,22,15,16,1,3,14,2,4,5,27,19,9,7,23,17,6,8,10,13,12,11,18,20,38,28,31,32,30,29,36,34,33,35,37/E:(2,3)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;;;s21;s21s22;s19;;;s9;d4;s5s23s28;s12s13s16;s10s18;s20s25s26;d18;d19;d20;s27;s17s20;s11;s1;s2;s3;s4;s5;s14;s15;s16;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s36;/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;-1.732,-1.0082,0;.5113,-5.9801,0;-.1001,-6.7714,0;.8926,-6.9066,0;3.981,1.4699,0;-3.4641,-1.0107,0;-2.596,-2.5094,0;6.5615,-4.7908,0;2.6206,-7.3602,0;1.8695,-6.693,0;1.736,0,0;3.9809,-2.4774,0;-2.5974,-1.5094,0;2.3336,-3.0126,0;2.3337,2.0052,0;-1.7335,-.0082,0;7.5402,-4.9959,0;-.8653,-1.507,0;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;-3.7135,-1.444,0;-3.2147,-.5773,0;-3.8975,-.7613,0;-3.096,-2.5101,0;-2.096,-2.5087,0;-2.5953,-3.0094,0;6.664,-4.3014,0;6.459,-5.2802,0;4.3155,-2.1059,0;7.8737,-4.6233,0;

Duplicates CHEMBL5192803

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192803.sdf

Formula	C₂₇H₂₆FN₅O₅
MW	519.53
InChIKey	UMURGYUDULFAPH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.46
logP	4.3574
PSA	118.17
MR	137.466
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.07904
PM7_Total_Energy_ev	-6537.77356
PM7_Electronic_Energy_ev	-56910.92019
PM7_Dipole_Debye	4.16379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	530.23
PM7_COSMO_Volue_cubic_ang	591.54
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.8967665647298673
OPENEYE_Name	[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(n3c2cc(cc3)OC(=O)N(C)C)C(=O)C)F)c4cnn(c4)C5CC5
Canonical_SMILES	OCc1cc(NC(=O)c2cc(n3c2cc(cc3)OC(=O)N(C)C)C(=O)C)c(c(c1)c1cnn(c1)C1CC1)F
InChI	1/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)/f/h30H
InChI_3D	1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)
AuxInfo	1/1/N:24,25,26,21,22,15,16,1,3,14,2,4,5,27,19,9,7,23,17,6,8,10,13,12,11,18,20,38,28,31,32,30,29,36,34,33,35,37/E:(2,3)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;;;s21;s21s22;s19;;;s9;d4;s5s23s28;s12s13s16;s10s18;s20s25s26;d18;d19;d20;s27;s17s20;s11;s1;s2;s3;s4;s5;s14;s15;s16;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s36;/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;-1.732,-1.0082,0;.5113,-5.9801,0;-.1001,-6.7714,0;.8926,-6.9066,0;3.981,1.4699,0;-3.4641,-1.0107,0;-2.596,-2.5094,0;6.5615,-4.7908,0;2.6206,-7.3602,0;1.8695,-6.693,0;1.736,0,0;3.9809,-2.4774,0;-2.5974,-1.5094,0;2.3336,-3.0126,0;2.3337,2.0052,0;-1.7335,-.0082,0;7.5402,-4.9959,0;-.8653,-1.507,0;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;-3.7135,-1.444,0;-3.2147,-.5773,0;-3.8975,-.7613,0;-3.096,-2.5101,0;-2.096,-2.5087,0;-2.5953,-3.0094,0;6.664,-4.3014,0;6.459,-5.2802,0;4.3155,-2.1059,0;7.8737,-4.6233,0;
Duplicates	CHEMBL5192803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192803.sdf