CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192993_m2_s0_p0_t0 (2535448)

Formula C₂₄H₃₀N₆OS

MW 450.6

InChIKey UWTPDHDYCBTOMN-WOFMZXGENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 6.5413

PSA 146.66

MR 134.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.98634

PM7_Total_Energy_ev -4942.46578

PM7_Electronic_Energy_ev -46271.91797

PM7_Dipole_Debye 3.0049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 448.52

PM7_COSMO_Volue_cubic_ang 579.1

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.589098973042362

OPENEYE_Name (1~{E})-1-[amino-[4-(2-amino-4-methyl-thiazol-5-yl)anilino]methylene]-3-[(2~{R})-2-methyl-5-phenyl-pentyl]urea

SMILES c1ccc(cc1)CCCC(C)CNC(=O)N=C(N)Nc2ccc(cc2)c3c(nc(s3)N)C

Canonical_SMILES C[C@@H](CNC(=O)/N=C(/Nc1ccc(cc1)c1sc(nc1C)N)N)CCCc1ccccc1

InChI 1/C24H30N6OS/c1-16(7-6-10-18-8-4-3-5-9-18)15-27-24(31)30-22(25)29-20-13-11-19(12-14-20)21-17(2)28-23(26)32-21/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3,(H2,26,28)(H4,25,27,29,30,31)/f/h27,29H,25-26H2

InChI_3D 1S/C24H30N6OS/c1-16(7-6-10-18-8-4-3-5-9-18)15-27-24(31)30-22(25)29-20-13-11-19(12-14-20)21-17(2)28-23(26)32-21/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3,(H2,26,28)(H4,25,27,29,30,31)/t16-/m1/s1

AuxInfo 1/1/N:19,18,1,2,3,21,22,6,7,20,4,5,8,9,23,24,14,11,10,12,13,16,15,17,28,27,30,25,29,26,31,32/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;;s14;;s11;s20;s21;;s19s22s23;s14d15;w16s17;s15;s16;s12s16;s17s23;d17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s28;s29;s30;/rC:-11.1411,-6.4676,0;-11.3522,-5.4901,0;-10.1908,-6.779,0;-1.9986,.589,0;-1.4631,2.2392,0;-10.6055,-4.8172,0;-9.4441,-6.1061,0;-2.9548,.8992,0;-2.4193,2.5495,0;-1.2577,1.2606,0;-9.6476,-5.1218,0;-3.1699,1.8811,0;-.3065,.9519,0;;1.3131,.9519,0;-4.864,1.5203,0;-5.3986,-.1272,0;-.5889,-.8082,0;-6.0066,-3.187,0;-8.9047,-4.4523,0;-8.1618,-3.7829,0;-7.4189,-3.1135,0;-5.9332,-1.7747,0;-6.6761,-2.4441,0;1.0014,0,0;-4.6557,.5422,0;2.2646,1.2597,0;-5.8152,1.8289,0;-4.1211,2.1897,0;-5.1903,-1.1053,0;-6.3498,.1815,0;.5007,1.5426,0;-11.5126,-6.8023,0;-11.8281,-5.3364,0;-10.0874,-7.2682,0;-1.8938,.1001,0;-1.0912,2.5734,0;-10.7111,-4.3284,0;-8.9689,-6.2618,0;-3.3252,.5634,0;-2.522,3.0388,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-5.6352,-2.8523,0;-6.3781,-3.5217,0;-5.6719,-3.5584,0;-9.2394,-4.0809,0;-8.57,-4.8238,0;-8.4965,-3.4115,0;-7.8271,-4.1544,0;-7.7537,-2.7421,0;-7.0842,-3.485,0;-6.2679,-1.4032,0;-5.5985,-2.1461,0;-7.0108,-2.0726,0;2.3692,1.7486,0;2.6357,.9246,0;-6.1866,1.4942,0;-5.9193,2.318,0;-4.2252,2.6787,0;-4.7147,-1.2596,0;

Duplicates CHEMBL5192993_m2_s0_p0_t0;CHEMBL5222231_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t0.sdf

Formula	C₂₄H₃₀N₆OS
MW	450.6
InChIKey	UWTPDHDYCBTOMN-WOFMZXGENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	6.5413
PSA	146.66
MR	134.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.98634
PM7_Total_Energy_ev	-4942.46578
PM7_Electronic_Energy_ev	-46271.91797
PM7_Dipole_Debye	3.0049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	448.52
PM7_COSMO_Volue_cubic_ang	579.1
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.589098973042362
OPENEYE_Name	(1~{E})-1-[amino-[4-(2-amino-4-methyl-thiazol-5-yl)anilino]methylene]-3-[(2~{R})-2-methyl-5-phenyl-pentyl]urea
SMILES	c1ccc(cc1)CCCC(C)CNC(=O)N=C(N)Nc2ccc(cc2)c3c(nc(s3)N)C
Canonical_SMILES	C[C@@H](CNC(=O)/N=C(/Nc1ccc(cc1)c1sc(nc1C)N)N)CCCc1ccccc1
InChI	1/C24H30N6OS/c1-16(7-6-10-18-8-4-3-5-9-18)15-27-24(31)30-22(25)29-20-13-11-19(12-14-20)21-17(2)28-23(26)32-21/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3,(H2,26,28)(H4,25,27,29,30,31)/f/h27,29H,25-26H2
InChI_3D	1S/C24H30N6OS/c1-16(7-6-10-18-8-4-3-5-9-18)15-27-24(31)30-22(25)29-20-13-11-19(12-14-20)21-17(2)28-23(26)32-21/h3-5,8-9,11-14,16H,6-7,10,15H2,1-2H3,(H2,26,28)(H4,25,27,29,30,31)/t16-/m1/s1
AuxInfo	1/1/N:19,18,1,2,3,21,22,6,7,20,4,5,8,9,23,24,14,11,10,12,13,16,15,17,28,27,30,25,29,26,31,32/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;;s14;;s11;s20;s21;;s19s22s23;s14d15;w16s17;s15;s16;s12s16;s17s23;d17;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s28;s29;s30;/rC:-11.1411,-6.4676,0;-11.3522,-5.4901,0;-10.1908,-6.779,0;-1.9986,.589,0;-1.4631,2.2392,0;-10.6055,-4.8172,0;-9.4441,-6.1061,0;-2.9548,.8992,0;-2.4193,2.5495,0;-1.2577,1.2606,0;-9.6476,-5.1218,0;-3.1699,1.8811,0;-.3065,.9519,0;;1.3131,.9519,0;-4.864,1.5203,0;-5.3986,-.1272,0;-.5889,-.8082,0;-6.0066,-3.187,0;-8.9047,-4.4523,0;-8.1618,-3.7829,0;-7.4189,-3.1135,0;-5.9332,-1.7747,0;-6.6761,-2.4441,0;1.0014,0,0;-4.6557,.5422,0;2.2646,1.2597,0;-5.8152,1.8289,0;-4.1211,2.1897,0;-5.1903,-1.1053,0;-6.3498,.1815,0;.5007,1.5426,0;-11.5126,-6.8023,0;-11.8281,-5.3364,0;-10.0874,-7.2682,0;-1.8938,.1001,0;-1.0912,2.5734,0;-10.7111,-4.3284,0;-8.9689,-6.2618,0;-3.3252,.5634,0;-2.522,3.0388,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-5.6352,-2.8523,0;-6.3781,-3.5217,0;-5.6719,-3.5584,0;-9.2394,-4.0809,0;-8.57,-4.8238,0;-8.4965,-3.4115,0;-7.8271,-4.1544,0;-7.7537,-2.7421,0;-7.0842,-3.485,0;-6.2679,-1.4032,0;-5.5985,-2.1461,0;-7.0108,-2.0726,0;2.3692,1.7486,0;2.6357,.9246,0;-6.1866,1.4942,0;-5.9193,2.318,0;-4.2252,2.6787,0;-4.7147,-1.2596,0;
Duplicates	CHEMBL5192993_m2_s0_p0_t0;CHEMBL5222231_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t0.sdf