CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198795_m2_s0_p0_t0 (2541729)

Formula C₁₉H₂₉N₇OS

MW 403.54

InChIKey OJYUKAHOHYUAHF-BLPFZPENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.3891

PSA 159.55

MR 114.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.5305

PM7_Total_Energy_ev -4500.42939

PM7_Electronic_Energy_ev -42087.09357

PM7_Dipole_Debye 2.57762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 375.92

PM7_COSMO_Volue_cubic_ang 517.33

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.311345500576849

OPENEYE_Name (1~{E})-1-[amino-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]methylene]-3-[(2~{S})-2-methyl-5-phenyl-pentyl]urea

SMILES c1ccc(cc1)CCCC(C)CNC(=O)N=C(N)NCCCc2nnc(s2)N

Canonical_SMILES C[C@H](CNC(=O)/N=C(/NCCCc1nnc(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)/f/h22-23H,20-21H2

InChI_3D 1S/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)/t14-/m0/s1

AuxInfo 1/1/N:11,1,2,3,14,15,16,4,5,12,13,17,18,19,6,7,9,8,10,24,23,25,26,22,20,21,27,28/E:(3,4)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s12;s13;s14;s15;;s11s16s18;d7;d8s20;w9s10;s8;s9;s9s17;s10s18;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;s23;s23;s24;s24;s25;s26;/rC:10.8172,-7.4337,0;11.0293,-6.4564,0;9.8666,-7.7441,0;10.2832,-5.7827,0;9.1205,-7.0705,0;9.325,-6.0863,0;;-1.6198,0,0;4.5482,.5606,0;5.0811,-1.0875,0;5.686,-4.1479,0;8.5828,-5.4162,0;.9515,.3077,0;7.8406,-4.746,0;1.903,.6154,0;7.0984,-4.0758,0;2.8545,.9231,0;5.614,-2.7355,0;6.3562,-3.4057,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3389,-.4173,0;-2.571,.3086,0;5.4997,.8682,0;3.806,1.2307,0;4.8718,-2.0653,0;6.0326,-.7798,0;-.8125,.5908,0;11.1883,-7.7687,0;11.5053,-6.3032,0;9.7626,-8.2332,0;10.3893,-5.2941,0;8.6452,-7.2257,0;5.3149,-3.8128,0;6.0571,-4.483,0;5.351,-4.519,0;8.9179,-5.0451,0;8.2477,-5.7873,0;1.1053,-.1681,0;.7976,.7834,0;8.1757,-4.3749,0;7.5055,-5.1171,0;2.0568,.1396,0;1.7491,1.0911,0;7.4335,-3.7047,0;6.7633,-4.4469,0;3.0083,.4473,0;2.7006,1.3988,0;5.9491,-2.3644,0;5.2789,-3.1066,0;6.6913,-3.0346,0;-2.9424,-.0261,0;-2.6751,.7977,0;5.8708,.5332,0;5.6043,1.3572,0;3.9106,1.7197,0;4.3961,-2.2192,0;

Duplicates CHEMBL5198795_m2_s0_p0_t0;CHEMBL5222241_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₉N₇OS
MW	403.54
InChIKey	OJYUKAHOHYUAHF-BLPFZPENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.3891
PSA	159.55
MR	114.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.5305
PM7_Total_Energy_ev	-4500.42939
PM7_Electronic_Energy_ev	-42087.09357
PM7_Dipole_Debye	2.57762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	375.92
PM7_COSMO_Volue_cubic_ang	517.33
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.311345500576849
OPENEYE_Name	(1~{E})-1-[amino-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]methylene]-3-[(2~{S})-2-methyl-5-phenyl-pentyl]urea
SMILES	c1ccc(cc1)CCCC(C)CNC(=O)N=C(N)NCCCc2nnc(s2)N
Canonical_SMILES	C[C@H](CNC(=O)/N=C(/NCCCc1nnc(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)/f/h22-23H,20-21H2
InChI_3D	1S/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)/t14-/m0/s1
AuxInfo	1/1/N:11,1,2,3,14,15,16,4,5,12,13,17,18,19,6,7,9,8,10,24,23,25,26,22,20,21,27,28/E:(3,4)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s12;s13;s14;s15;;s11s16s18;d7;d8s20;w9s10;s8;s9;s9s17;s10s18;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;s23;s23;s24;s24;s25;s26;/rC:10.8172,-7.4337,0;11.0293,-6.4564,0;9.8666,-7.7441,0;10.2832,-5.7827,0;9.1205,-7.0705,0;9.325,-6.0863,0;;-1.6198,0,0;4.5482,.5606,0;5.0811,-1.0875,0;5.686,-4.1479,0;8.5828,-5.4162,0;.9515,.3077,0;7.8406,-4.746,0;1.903,.6154,0;7.0984,-4.0758,0;2.8545,.9231,0;5.614,-2.7355,0;6.3562,-3.4057,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3389,-.4173,0;-2.571,.3086,0;5.4997,.8682,0;3.806,1.2307,0;4.8718,-2.0653,0;6.0326,-.7798,0;-.8125,.5908,0;11.1883,-7.7687,0;11.5053,-6.3032,0;9.7626,-8.2332,0;10.3893,-5.2941,0;8.6452,-7.2257,0;5.3149,-3.8128,0;6.0571,-4.483,0;5.351,-4.519,0;8.9179,-5.0451,0;8.2477,-5.7873,0;1.1053,-.1681,0;.7976,.7834,0;8.1757,-4.3749,0;7.5055,-5.1171,0;2.0568,.1396,0;1.7491,1.0911,0;7.4335,-3.7047,0;6.7633,-4.4469,0;3.0083,.4473,0;2.7006,1.3988,0;5.9491,-2.3644,0;5.2789,-3.1066,0;6.6913,-3.0346,0;-2.9424,-.0261,0;-2.6751,.7977,0;5.8708,.5332,0;5.6043,1.3572,0;3.9106,1.7197,0;4.3961,-2.2192,0;
Duplicates	CHEMBL5198795_m2_s0_p0_t0;CHEMBL5222241_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198795_m2_s0_p0_t0.sdf