CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190552_p0 (2532789)

Formula C₂₂H₂₉N₅O₃S

MW 443.56

InChIKey XEHFWHOLLQLOJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.6711

PSA 115.73

MR 128.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.5174

PM7_Total_Energy_ev -5084.19265

PM7_Electronic_Energy_ev -45266.23881

PM7_Dipole_Debye 8.31947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 446.8

PM7_COSMO_Volue_cubic_ang 541.38

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.2575

PM7_Electronigativity_ev 4.2575

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.3716219089362816

OPENEYE_Name 1-[4-ethyl-5-[2-[4-[[3-(methoxymethyl)isoxazol-4-yl]methyl]piperazin-1-yl]thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(c(no1)COC)CN2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES COCc1nocc1CN1CCN(CC1)c1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C

InChI 1/C22H29N5O3S/c1-5-17-20(15(3)28)14(2)23-21(17)19-13-31-22(24-19)27-8-6-26(7-9-27)10-16-11-30-25-18(16)12-29-4/h11,13,23H,5-10,12H2,1-4H3

InChI_3D 1S/C22H29N5O3S/c1-5-17-20(15(3)28)14(2)23-21(17)19-13-31-22(24-19)27-8-6-26(7-9-27)10-16-11-30-25-18(16)12-29-4/h11,13,23H,5-10,12H2,1-4H3

AuxInfo 1/0/N:18,16,17,19,20,14,15,12,13,21,1,22,2,9,11,4,5,8,6,3,7,10,25,23,24,27,26,28,30,29,31/E:(6,7)(8,9)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s3;d2;d5s6;s4;d3;;s3;;;s12;s13;s9;s11;;;s5s18;s4;s8;s6d10;d8;s7s9;s10s12s13;s14s15s21;d11;s1s24;s19s22;s2s10;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:1.6756,4.1014,0;.369,-3.0386,0;3.2692,-4.802,0;.8674,3.5126,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;.0579,4.1023,0;2.4595,-5.3888,0;.8674,-1.4976,0;4.2202,-5.1109,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.4613,-6.3888,0;4.4282,-6.0891,0;4.1336,-2.2317,0;-2.7953,3.1756,0;3.546,-3.0408,0;.8674,2.5126,0;-.8931,3.7934,0;1.6772,-2.0871,0;.3664,5.0552,0;1.6473,-4.8047,0;.8674,-.4976,0;.8674,1.5126,0;4.9633,-4.4417,0;1.371,5.0543,0;-1.8442,3.4845,0;.0553,-2.0888,0;2.1509,3.9461,0;.0758,-3.4436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9613,-6.3897,0;2.9613,-6.3878,0;2.4622,-6.8888,0;3.9392,-6.1931,0;4.9173,-5.9851,0;4.5322,-6.5781,0;4.5382,-2.5255,0;3.729,-1.9379,0;4.4274,-1.8271,0;-2.6409,2.7,0;-2.9498,3.6511,0;-3.2709,3.0211,0;3.9505,-3.3346,0;3.1414,-2.747,0;.3674,2.5126,0;1.3674,2.5126,0;-.7387,3.3179,0;-1.0476,4.269,0;1.1722,-4.9606,0;

Duplicates CHEMBL5190552_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p0.sdf

Formula	C₂₂H₂₉N₅O₃S
MW	443.56
InChIKey	XEHFWHOLLQLOJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.6711
PSA	115.73
MR	128.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.5174
PM7_Total_Energy_ev	-5084.19265
PM7_Electronic_Energy_ev	-45266.23881
PM7_Dipole_Debye	8.31947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	446.8
PM7_COSMO_Volue_cubic_ang	541.38
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.2575
PM7_Electronigativity_ev	4.2575
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.3716219089362816
OPENEYE_Name	1-[4-ethyl-5-[2-[4-[[3-(methoxymethyl)isoxazol-4-yl]methyl]piperazin-1-yl]thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(c(no1)COC)CN2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	COCc1nocc1CN1CCN(CC1)c1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C
InChI	1/C22H29N5O3S/c1-5-17-20(15(3)28)14(2)23-21(17)19-13-31-22(24-19)27-8-6-26(7-9-27)10-16-11-30-25-18(16)12-29-4/h11,13,23H,5-10,12H2,1-4H3
InChI_3D	1S/C22H29N5O3S/c1-5-17-20(15(3)28)14(2)23-21(17)19-13-31-22(24-19)27-8-6-26(7-9-27)10-16-11-30-25-18(16)12-29-4/h11,13,23H,5-10,12H2,1-4H3
AuxInfo	1/0/N:18,16,17,19,20,14,15,12,13,21,1,22,2,9,11,4,5,8,6,3,7,10,25,23,24,27,26,28,30,29,31/E:(6,7)(8,9)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s3;d2;d5s6;s4;d3;;s3;;;s12;s13;s9;s11;;;s5s18;s4;s8;s6d10;d8;s7s9;s10s12s13;s14s15s21;d11;s1s24;s19s22;s2s10;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:1.6756,4.1014,0;.369,-3.0386,0;3.2692,-4.802,0;.8674,3.5126,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;.0579,4.1023,0;2.4595,-5.3888,0;.8674,-1.4976,0;4.2202,-5.1109,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.4613,-6.3888,0;4.4282,-6.0891,0;4.1336,-2.2317,0;-2.7953,3.1756,0;3.546,-3.0408,0;.8674,2.5126,0;-.8931,3.7934,0;1.6772,-2.0871,0;.3664,5.0552,0;1.6473,-4.8047,0;.8674,-.4976,0;.8674,1.5126,0;4.9633,-4.4417,0;1.371,5.0543,0;-1.8442,3.4845,0;.0553,-2.0888,0;2.1509,3.9461,0;.0758,-3.4436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9613,-6.3897,0;2.9613,-6.3878,0;2.4622,-6.8888,0;3.9392,-6.1931,0;4.9173,-5.9851,0;4.5322,-6.5781,0;4.5382,-2.5255,0;3.729,-1.9379,0;4.4274,-1.8271,0;-2.6409,2.7,0;-2.9498,3.6511,0;-3.2709,3.0211,0;3.9505,-3.3346,0;3.1414,-2.747,0;.3674,2.5126,0;1.3674,2.5126,0;-.7387,3.3179,0;-1.0476,4.269,0;1.1722,-4.9606,0;
Duplicates	CHEMBL5190552_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p0.sdf