CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190552_p7 (2532790)

Formula C₂₂H₃₀N₅O₃S

MW 444.57

InChIKey XEHFWHOLLQLOJG-ADZQBDLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.8853

PSA 116.93

MR 129.463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.67473

PM7_Total_Energy_ev -5091.63631

PM7_Electronic_Energy_ev -45738.84253

PM7_Dipole_Debye 17.19355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.357

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 445.43

PM7_COSMO_Volue_cubic_ang 538.43

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 10.357

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -7.119

PM7_Electronigativity_ev 7.119

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 7.825843267449042

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

SMILES c1c(c(no1)COC)C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES COCc1nocc1C[NH+]1CCN(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/p+1/fC22H30N5O3S/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-1.9018,3.5454,0;.369,-3.0386,0;3.2692,-4.802,0;-.9043,3.6158,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;-.6652,4.5883,0;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;2.1141,5.7178,0;3.546,-3.0408,0;-.2601,2.851,0;.2612,4.9648,0;1.6772,-2.0871,0;-1.515,5.1184,0;1.6473,-4.8047,0;.8674,-.4976,0;.8674,1.5126,0;4.9633,-4.4417,0;-2.2827,4.4705,0;1.1877,5.3413,0;.0553,-2.0888,0;-2.1652,3.1205,0;.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;1.9258,6.181,0;2.3023,5.2546,0;2.5773,5.9061,0;3.9505,-3.3346,0;3.1414,-2.747,0;.1223,3.1731,0;-.6425,2.5289,0;.073,5.428,0;.4495,4.5016,0;1.1722,-4.9606,0;1.1895,1.895,0;

Duplicates CHEMBL5190552_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p7.sdf

Formula	C₂₂H₃₀N₅O₃S
MW	444.57
InChIKey	XEHFWHOLLQLOJG-ADZQBDLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.8853
PSA	116.93
MR	129.463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.67473
PM7_Total_Energy_ev	-5091.63631
PM7_Electronic_Energy_ev	-45738.84253
PM7_Dipole_Debye	17.19355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.357
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	445.43
PM7_COSMO_Volue_cubic_ang	538.43
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	10.357
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-7.119
PM7_Electronigativity_ev	7.119
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	7.825843267449042
OPENEYE_Name	1-[4-ethyl-5-[2-[4-[[3-(methoxymethyl)isoxazol-4-yl]methyl]piperazin-4-ium-1-yl]thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(c(no1)COC)C[NH+]2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	COCc1nocc1C[NH+]1CCN(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/p+1/fC22H30N5O3S/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-1.9018,3.5454,0;.369,-3.0386,0;3.2692,-4.802,0;-.9043,3.6158,0;2.9583,-3.85,0;1.369,-3.0399,0;1.9568,-3.8489,0;-.6652,4.5883,0;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;2.1141,5.7178,0;3.546,-3.0408,0;-.2601,2.851,0;.2612,4.9648,0;1.6772,-2.0871,0;-1.515,5.1184,0;1.6473,-4.8047,0;.8674,-.4976,0;.8674,1.5126,0;4.9633,-4.4417,0;-2.2827,4.4705,0;1.1877,5.3413,0;.0553,-2.0888,0;-2.1652,3.1205,0;.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;1.9258,6.181,0;2.3023,5.2546,0;2.5773,5.9061,0;3.9505,-3.3346,0;3.1414,-2.747,0;.1223,3.1731,0;-.6425,2.5289,0;.073,5.428,0;.4495,4.5016,0;1.1722,-4.9606,0;1.1895,1.895,0;
Duplicates	CHEMBL5190552_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190552_p7.sdf