CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199108 (2542053)

Formula C₂₂H₂₁FN₄O₃S

MW 440.49

InChIKey LDKJDJFNKZBMTF-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 5.9481

PSA 105.35

MR 118.575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.18189

PM7_Total_Energy_ev -5257.71501

PM7_Electronic_Energy_ev -41850.37743

PM7_Dipole_Debye 6.67164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 442.04

PM7_COSMO_Volue_cubic_ang 494.21

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.5336942305303687

OPENEYE_Name 6-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-~{N}-[2-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine

SMILES c1cc(c(cc1CS(=O)(=O)C)Nc2cc(ncn2)Oc3ccc4c(c3F)cc([nH]4)C)C

Canonical_SMILES Cc1cc2c([nH]1)ccc(c2F)Oc1ncnc(c1)Nc1cc(ccc1C)CS(=O)(=O)C

InChI 1/C22H21FN4O3S/c1-13-4-5-15(11-31(3,28)29)9-18(13)27-20-10-21(25-12-24-20)30-19-7-6-17-16(22(19)23)8-14(2)26-17/h4-10,12,26H,11H2,1-3H3,(H,24,25,27)/f/h27H

InChI_3D 1S/C22H21FN4O3S/c1-13-4-5-15(11-31(3,28)29)9-18(13)27-20-10-21(25-12-24-20)30-19-7-6-17-16(22(19)23)8-14(2)26-17/h4-10,12,26H,11H2,1-3H3,(H,24,25,27)

AuxInfo 1/1/N:19,20,21,2,1,3,4,5,6,7,22,8,11,16,10,9,12,13,14,17,18,15,30,23,24,25,26,27,28,29,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s1d6;s2;s3d9;s6d11;s4;s9d14;d5;d7;s7;s11;s16;;s10;d8s17;s8d18;s12s16;s13s17;;;s14s18;s15;s21s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:-4.3147,-4.269,0;-5.1843,-3.7752,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;-3.4537,-2.7625,0;-2.596,-.5061,0;-2.6019,1.4988,0;1.736,-.0012,0;-3.4493,-3.7677,0;-5.1887,-2.77,0;1.736,1.0058,0;-4.3234,-2.2586,0;;.868,-.4978,0;3.2858,.5023,0;-3.4671,-.0049,0;-1.732,-.0025,0;-6.0583,-2.2764,0;4.2858,.5024,0;-.8469,-5.2602,0;-2.5819,-4.2652,0;-3.4744,1.0001,0;-1.7307,.9975,0;2.6938,1.3169,0;-4.331,-.5086,0;-2.2119,-5.6302,0;-1.2169,-3.8952,0;-.8653,-.5013,0;.8675,-1.4978,0;-1.7144,-4.7627,0;-4.3125,-4.769,0;-5.6159,-4.0277,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;-3.021,-2.5119,0;-2.5945,-1.0061,0;-2.6012,1.9988,0;-5.8115,-1.8415,0;-6.3052,-2.7112,0;-6.4931,-2.0295,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;-.5982,-4.8265,0;-1.0957,-5.6939,0;-.4132,-5.509,0;-2.3331,-3.8315,0;-2.8306,-4.6989,0;2.8483,1.7924,0;-4.7651,-.2605,0;

Duplicates CHEMBL5199108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199108.sdf

Formula	C₂₂H₂₁FN₄O₃S
MW	440.49
InChIKey	LDKJDJFNKZBMTF-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	5.9481
PSA	105.35
MR	118.575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.18189
PM7_Total_Energy_ev	-5257.71501
PM7_Electronic_Energy_ev	-41850.37743
PM7_Dipole_Debye	6.67164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	442.04
PM7_COSMO_Volue_cubic_ang	494.21
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.5336942305303687
OPENEYE_Name	6-[(4-fluoro-2-methyl-1~{H}-indol-5-yl)oxy]-~{N}-[2-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
SMILES	c1cc(c(cc1CS(=O)(=O)C)Nc2cc(ncn2)Oc3ccc4c(c3F)cc([nH]4)C)C
Canonical_SMILES	Cc1cc2c([nH]1)ccc(c2F)Oc1ncnc(c1)Nc1cc(ccc1C)CS(=O)(=O)C
InChI	1/C22H21FN4O3S/c1-13-4-5-15(11-31(3,28)29)9-18(13)27-20-10-21(25-12-24-20)30-19-7-6-17-16(22(19)23)8-14(2)26-17/h4-10,12,26H,11H2,1-3H3,(H,24,25,27)/f/h27H
InChI_3D	1S/C22H21FN4O3S/c1-13-4-5-15(11-31(3,28)29)9-18(13)27-20-10-21(25-12-24-20)30-19-7-6-17-16(22(19)23)8-14(2)26-17/h4-10,12,26H,11H2,1-3H3,(H,24,25,27)
AuxInfo	1/1/N:19,20,21,2,1,3,4,5,6,7,22,8,11,16,10,9,12,13,14,17,18,15,30,23,24,25,26,27,28,29,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s1d6;s2;s3d9;s6d11;s4;s9d14;d5;d7;s7;s11;s16;;s10;d8s17;s8d18;s12s16;s13s17;;;s14s18;s15;s21s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:-4.3147,-4.269,0;-5.1843,-3.7752,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;-3.4537,-2.7625,0;-2.596,-.5061,0;-2.6019,1.4988,0;1.736,-.0012,0;-3.4493,-3.7677,0;-5.1887,-2.77,0;1.736,1.0058,0;-4.3234,-2.2586,0;;.868,-.4978,0;3.2858,.5023,0;-3.4671,-.0049,0;-1.732,-.0025,0;-6.0583,-2.2764,0;4.2858,.5024,0;-.8469,-5.2602,0;-2.5819,-4.2652,0;-3.4744,1.0001,0;-1.7307,.9975,0;2.6938,1.3169,0;-4.331,-.5086,0;-2.2119,-5.6302,0;-1.2169,-3.8952,0;-.8653,-.5013,0;.8675,-1.4978,0;-1.7144,-4.7627,0;-4.3125,-4.769,0;-5.6159,-4.0277,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;-3.021,-2.5119,0;-2.5945,-1.0061,0;-2.6012,1.9988,0;-5.8115,-1.8415,0;-6.3052,-2.7112,0;-6.4931,-2.0295,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;-.5982,-4.8265,0;-1.0957,-5.6939,0;-.4132,-5.509,0;-2.3331,-3.8315,0;-2.8306,-4.6989,0;2.8483,1.7924,0;-4.7651,-.2605,0;
Duplicates	CHEMBL5199108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199108.sdf