CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192993_m2_s0_p0_t1 (2535449)

Formula C₂₄H₃₁N₆OS

MW 451.61

InChIKey UWTPDHDYCBTOMN-PWRHEPJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 6.8826

PSA 158.15

MR 134.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.96531

PM7_Total_Energy_ev -4950.11462

PM7_Electronic_Energy_ev -47580.92016

PM7_Dipole_Debye 8.1083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.676

PM7_LUMO_Energy_ev -4.259

PM7_COSMO_Area_square_ang 436.22

PM7_COSMO_Volue_cubic_ang 566.55

PM7_Electron_Affinity_ev 4.259

PM7_Ionization_Energy_ev 10.676

PM7_Energy_Gap_ev 6.417

PM7_Global_Hardness_ev 3.2085

PM7_Global_Softness_ev 0.31167212092878294

PM7_Chemical_Potential_ev -7.4675

PM7_Electronigativity_ev 7.4675

PM7_Back_Donation_Energy_ev -0.802125

PM7_Electrophilicity_ev 8.689972923484495

OPENEYE_Name (~{Z})-[amino-[[(2~{R})-2-methyl-5-phenyl-pentyl]carbamoylamino]methylene]-[4-(2-amino-4-methyl-thiazol-5-yl)phenyl]ammonium

SMILES c1ccc(cc1)CCCC(C)CNC(=O)NC(=[NH+]c2ccc(cc2)c3c(nc(s3)N)C)N

Canonical_SMILES C[C@@H](CNC(=O)N/C(=[NH]c1ccc(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)/p+1/fC24H31N6OS/h27,29-30H,25-26H2/q+1

InChI_3D 1S/C24H31N6OS/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/h3-5,8-9,11-14,16,29H,6-7,10,15,25H2,1-2H3,(H2,26,28)(H2,27,30,31)/b29-22-/t16-/m1/s1

AuxInfo 1/1/N:19,18,1,2,3,21,22,6,7,20,4,5,8,9,23,24,14,11,10,12,13,16,15,17,27,26,29,25,30,28,31,32/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;;s14;;s11;s20;s21;;s19s22s23;s14d15;s15;s16;s16s17;s17s23;s12w16;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;s26;s26;s27;s27;s28;s29;s30;/rC:-13.6388,-2.0152,0;-13.85,-1.0377,0;-12.6885,-2.3266,0;-1.4631,2.2392,0;-1.9986,.589,0;-13.1032,-.3648,0;-11.9418,-1.6537,0;-2.4193,2.5495,0;-2.9548,.8992,0;-1.2577,1.2606,0;-12.1453,-.6694,0;-3.1699,1.8811,0;-.3065,.9519,0;;1.3131,.9519,0;-5.0428,3.3993,0;-6.7368,3.0385,0;-.5889,-.8082,0;-8.5044,1.2654,0;-11.4024,.0001,0;-10.6595,.6695,0;-9.9167,1.3389,0;-8.4309,2.6777,0;-9.1738,2.0083,0;1.0014,0,0;2.2646,1.2597,0;-4.2999,4.0687,0;-5.9939,3.7079,0;-7.688,3.3471,0;-4.8345,2.4212,0;-6.5285,2.0604,0;.5007,1.5426,0;-14.0103,-2.3499,0;-14.3258,-.884,0;-12.5851,-2.8158,0;-1.0912,2.5734,0;-1.8938,.1001,0;-13.2088,.124,0;-11.4666,-1.8094,0;-2.522,3.0388,0;-3.3252,.5634,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-8.1329,1.6001,0;-8.8758,.9307,0;-8.1697,.894,0;-11.7371,.3715,0;-11.0677,-.3714,0;-10.9943,1.0409,0;-10.3248,.298,0;-10.2514,1.7103,0;-9.582,.9675,0;-8.0962,2.3063,0;-8.7656,3.0492,0;-9.5085,2.3798,0;2.3692,1.7486,0;2.6357,.9246,0;-3.8243,3.9144,0;-4.404,4.5577,0;-6.0981,4.197,0;-7.7921,3.8362,0;-5.2059,2.0865,0;

Duplicates CHEMBL5192993_m2_s0_p0_t1;CHEMBL5192993_m2_s0_p7_t0;CHEMBL5192993_m2_s0_p7_t1;CHEMBL5222231_s0_p0_t1;CHEMBL5222231_s0_p7_t0;CHEMBL5222231_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t1.sdf

Formula	C₂₄H₃₁N₆OS
MW	451.61
InChIKey	UWTPDHDYCBTOMN-PWRHEPJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	6.8826
PSA	158.15
MR	134.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.96531
PM7_Total_Energy_ev	-4950.11462
PM7_Electronic_Energy_ev	-47580.92016
PM7_Dipole_Debye	8.1083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.676
PM7_LUMO_Energy_ev	-4.259
PM7_COSMO_Area_square_ang	436.22
PM7_COSMO_Volue_cubic_ang	566.55
PM7_Electron_Affinity_ev	4.259
PM7_Ionization_Energy_ev	10.676
PM7_Energy_Gap_ev	6.417
PM7_Global_Hardness_ev	3.2085
PM7_Global_Softness_ev	0.31167212092878294
PM7_Chemical_Potential_ev	-7.4675
PM7_Electronigativity_ev	7.4675
PM7_Back_Donation_Energy_ev	-0.802125
PM7_Electrophilicity_ev	8.689972923484495
OPENEYE_Name	(~{Z})-[amino-[[(2~{R})-2-methyl-5-phenyl-pentyl]carbamoylamino]methylene]-[4-(2-amino-4-methyl-thiazol-5-yl)phenyl]ammonium
SMILES	c1ccc(cc1)CCCC(C)CNC(=O)NC(=[NH+]c2ccc(cc2)c3c(nc(s3)N)C)N
Canonical_SMILES	C[C@@H](CNC(=O)N/C(=[NH]c1ccc(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)/p+1/fC24H31N6OS/h27,29-30H,25-26H2/q+1
InChI_3D	1S/C24H31N6OS/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/h3-5,8-9,11-14,16,29H,6-7,10,15,25H2,1-2H3,(H2,26,28)(H2,27,30,31)/b29-22-/t16-/m1/s1
AuxInfo	1/1/N:19,18,1,2,3,21,22,6,7,20,4,5,8,9,23,24,14,11,10,12,13,16,15,17,27,26,29,25,30,28,31,32/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;;s14;;s11;s20;s21;;s19s22s23;s14d15;s15;s16;s16s17;s17s23;s12w16;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;s26;s26;s27;s27;s28;s29;s30;/rC:-13.6388,-2.0152,0;-13.85,-1.0377,0;-12.6885,-2.3266,0;-1.4631,2.2392,0;-1.9986,.589,0;-13.1032,-.3648,0;-11.9418,-1.6537,0;-2.4193,2.5495,0;-2.9548,.8992,0;-1.2577,1.2606,0;-12.1453,-.6694,0;-3.1699,1.8811,0;-.3065,.9519,0;;1.3131,.9519,0;-5.0428,3.3993,0;-6.7368,3.0385,0;-.5889,-.8082,0;-8.5044,1.2654,0;-11.4024,.0001,0;-10.6595,.6695,0;-9.9167,1.3389,0;-8.4309,2.6777,0;-9.1738,2.0083,0;1.0014,0,0;2.2646,1.2597,0;-4.2999,4.0687,0;-5.9939,3.7079,0;-7.688,3.3471,0;-4.8345,2.4212,0;-6.5285,2.0604,0;.5007,1.5426,0;-14.0103,-2.3499,0;-14.3258,-.884,0;-12.5851,-2.8158,0;-1.0912,2.5734,0;-1.8938,.1001,0;-13.2088,.124,0;-11.4666,-1.8094,0;-2.522,3.0388,0;-3.3252,.5634,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-8.1329,1.6001,0;-8.8758,.9307,0;-8.1697,.894,0;-11.7371,.3715,0;-11.0677,-.3714,0;-10.9943,1.0409,0;-10.3248,.298,0;-10.2514,1.7103,0;-9.582,.9675,0;-8.0962,2.3063,0;-8.7656,3.0492,0;-9.5085,2.3798,0;2.3692,1.7486,0;2.6357,.9246,0;-3.8243,3.9144,0;-4.404,4.5577,0;-6.0981,4.197,0;-7.7921,3.8362,0;-5.2059,2.0865,0;
Duplicates	CHEMBL5192993_m2_s0_p0_t1;CHEMBL5192993_m2_s0_p7_t0;CHEMBL5192993_m2_s0_p7_t1;CHEMBL5222231_s0_p0_t1;CHEMBL5222231_s0_p7_t0;CHEMBL5222231_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192993_m2_s0_p0_t1.sdf