CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198795_m2_s0_p0_t1 (2541730)

Formula C₁₉H₃₀N₇OS

MW 404.55

InChIKey OJYUKAHOHYUAHF-VMNAROPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.6033

PSA 171.04

MR 115.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.80439

PM7_Total_Energy_ev -4508.41902

PM7_Electronic_Energy_ev -43384.89525

PM7_Dipole_Debye 9.28344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.667

PM7_LUMO_Energy_ev -4.388

PM7_COSMO_Area_square_ang 365.19

PM7_COSMO_Volue_cubic_ang 504.05

PM7_Electron_Affinity_ev 4.388

PM7_Ionization_Energy_ev 11.667

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -8.0275

PM7_Electronigativity_ev 8.0275

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 8.852968299216926

OPENEYE_Name (~{Z})-[amino-[[(2~{S})-2-methyl-5-phenyl-pentyl]carbamoylamino]methylene]-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]ammonium

SMILES c1ccc(cc1)CCCC(C)CNC(=O)NC(=[NH+]CCCc2nnc(s2)N)N

Canonical_SMILES C[C@H](CNC(=O)N/C(=[NH]CCCc1nnc(s1)N)/N)CCCc1ccccc1

InChI 1/C19H29N7OS/c1-14(7-5-10-15-8-3-2-4-9-15)13-23-19(27)24-17(20)22-12-6-11-16-25-26-18(21)28-16/h2-4,8-9,14H,5-7,10-13H2,1H3,(H2,21,26)(H4,20,22,23,24,27)/p+1/fC19H30N7OS/h22-24H,20-21H2/q+1

InChI_3D 1S/C19H30N7OS/c1-14(7-5-10-15-8-3-2-4-9-15)13-23-19(27)24-17(20)22-12-6-11-16-25-26-18(21)28-16/h2-4,8-9,14,22H,5-7,10-13,20H2,1H3,(H2,21,26)(H2,23,24,27)/b22-17-/t14-/m0/s1

AuxInfo 1/1/N:11,1,2,3,14,15,16,4,5,12,13,18,17,19,6,7,9,8,10,23,22,26,25,24,20,21,27,28/E:(3,4)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s12;s13;s14;;s15;s11s16s17;d7;d8s20;s8;s9;s9s10;s10s17;w9s18;d10;s7s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s23;s24;s25;s26;/rC:13.1387,-4.8626,0;13.3508,-3.8853,0;12.1881,-5.173,0;12.6048,-3.2117,0;11.442,-4.4994,0;11.6466,-3.5153,0;;-1.6198,0,0;4.5482,.5606,0;6.2419,.1981,0;8.0076,-1.5768,0;10.9044,-2.8451,0;.9515,.3077,0;10.1622,-2.1749,0;1.903,.6154,0;9.42,-1.5048,0;7.9356,-.1644,0;2.8545,.9231,0;8.6778,-.8346,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;4.3389,-.4173,0;5.4996,.8682,0;7.1933,.5058,0;3.806,1.2307,0;6.0326,-.7798,0;-.8125,.5908,0;13.5098,-5.1977,0;13.8268,-3.7322,0;12.0842,-5.6621,0;12.7109,-2.723,0;10.9667,-4.6546,0;7.6365,-1.2417,0;8.3787,-1.9119,0;7.6725,-1.9479,0;11.2395,-2.474,0;10.5693,-3.2162,0;.7976,.7834,0;1.1053,-.1681,0;10.4973,-1.8038,0;9.8271,-2.546,0;1.7491,1.0911,0;2.0568,.1396,0;9.755,-1.1337,0;9.0849,-1.8759,0;7.6005,-.5355,0;8.2706,.2067,0;2.7006,1.3988,0;3.0083,.4473,0;9.0128,-.4635,0;-2.9424,-.0261,0;-2.6751,.7977,0;3.8631,-.5711,0;4.71,-.7524,0;5.6043,1.3572,0;7.298,.9947,0;3.9106,1.7197,0;

Duplicates CHEMBL5198795_m2_s0_p0_t1;CHEMBL5198795_m2_s0_p7_t0;CHEMBL5198795_m2_s0_p7_t1;CHEMBL5222241_s0_p0_t1;CHEMBL5222241_s0_p7_t0;CHEMBL5222241_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t1.sdf

Formula	C₁₉H₃₀N₇OS
MW	404.55
InChIKey	OJYUKAHOHYUAHF-VMNAROPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.6033
PSA	171.04
MR	115.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.80439
PM7_Total_Energy_ev	-4508.41902
PM7_Electronic_Energy_ev	-43384.89525
PM7_Dipole_Debye	9.28344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.667
PM7_LUMO_Energy_ev	-4.388
PM7_COSMO_Area_square_ang	365.19
PM7_COSMO_Volue_cubic_ang	504.05
PM7_Electron_Affinity_ev	4.388
PM7_Ionization_Energy_ev	11.667
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-8.0275
PM7_Electronigativity_ev	8.0275
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	8.852968299216926
OPENEYE_Name	(~{Z})-[amino-[[(2~{S})-2-methyl-5-phenyl-pentyl]carbamoylamino]methylene]-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]ammonium
SMILES	c1ccc(cc1)CCCC(C)CNC(=O)NC(=[NH+]CCCc2nnc(s2)N)N
Canonical_SMILES	C[C@H](CNC(=O)N/C(=[NH]CCCc1nnc(s1)N)/N)CCCc1ccccc1
InChI	1/C19H29N7OS/c1-14(7-5-10-15-8-3-2-4-9-15)13-23-19(27)24-17(20)22-12-6-11-16-25-26-18(21)28-16/h2-4,8-9,14H,5-7,10-13H2,1H3,(H2,21,26)(H4,20,22,23,24,27)/p+1/fC19H30N7OS/h22-24H,20-21H2/q+1
InChI_3D	1S/C19H30N7OS/c1-14(7-5-10-15-8-3-2-4-9-15)13-23-19(27)24-17(20)22-12-6-11-16-25-26-18(21)28-16/h2-4,8-9,14,22H,5-7,10-13,20H2,1H3,(H2,21,26)(H2,23,24,27)/b22-17-/t14-/m0/s1
AuxInfo	1/1/N:11,1,2,3,14,15,16,4,5,12,13,18,17,19,6,7,9,8,10,23,22,26,25,24,20,21,27,28/E:(3,4)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s12;s13;s14;;s15;s11s16s17;d7;d8s20;s8;s9;s9s10;s10s17;w9s18;d10;s7s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s23;s24;s25;s26;/rC:13.1387,-4.8626,0;13.3508,-3.8853,0;12.1881,-5.173,0;12.6048,-3.2117,0;11.442,-4.4994,0;11.6466,-3.5153,0;;-1.6198,0,0;4.5482,.5606,0;6.2419,.1981,0;8.0076,-1.5768,0;10.9044,-2.8451,0;.9515,.3077,0;10.1622,-2.1749,0;1.903,.6154,0;9.42,-1.5048,0;7.9356,-.1644,0;2.8545,.9231,0;8.6778,-.8346,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;4.3389,-.4173,0;5.4996,.8682,0;7.1933,.5058,0;3.806,1.2307,0;6.0326,-.7798,0;-.8125,.5908,0;13.5098,-5.1977,0;13.8268,-3.7322,0;12.0842,-5.6621,0;12.7109,-2.723,0;10.9667,-4.6546,0;7.6365,-1.2417,0;8.3787,-1.9119,0;7.6725,-1.9479,0;11.2395,-2.474,0;10.5693,-3.2162,0;.7976,.7834,0;1.1053,-.1681,0;10.4973,-1.8038,0;9.8271,-2.546,0;1.7491,1.0911,0;2.0568,.1396,0;9.755,-1.1337,0;9.0849,-1.8759,0;7.6005,-.5355,0;8.2706,.2067,0;2.7006,1.3988,0;3.0083,.4473,0;9.0128,-.4635,0;-2.9424,-.0261,0;-2.6751,.7977,0;3.8631,-.5711,0;4.71,-.7524,0;5.6043,1.3572,0;7.298,.9947,0;3.9106,1.7197,0;
Duplicates	CHEMBL5198795_m2_s0_p0_t1;CHEMBL5198795_m2_s0_p7_t0;CHEMBL5198795_m2_s0_p7_t1;CHEMBL5222241_s0_p0_t1;CHEMBL5222241_s0_p7_t0;CHEMBL5222241_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t1.sdf