CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194860_m2_s0_p0_t0 (2537508)

Formula C₂₂H₃₂N₆OS

MW 428.59

InChIKey YPAOZTCVMTXDID-ZZIQMGABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

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 2.78

logP 5.1664

PSA 146.66

MR 124.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.34315

PM7_Total_Energy_ev -4724.29238

PM7_Electronic_Energy_ev -46008.88021

PM7_Dipole_Debye 2.48498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 396.71

PM7_COSMO_Volue_cubic_ang 554.73

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.395107307102708

OPENEYE_Name (1~{E})-1-[amino-[[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methylamino]methylene]-3-[(2~{S})-2-methyl-5-phenyl-pentyl]urea

SMILES c1ccc(cc1)CCCC(C)CNC(=O)N=C(N)NCC2Cc3c(nc(s3)N)CC2

Canonical_SMILES C[C@H](CNC(=O)/N=C(/NC[C@H]1CCc2c(C1)sc(n2)N)N)CCCc1ccccc1

InChI 1/C22H32N6OS/c1-15(6-5-9-16-7-3-2-4-8-16)13-26-22(29)28-20(23)25-14-17-10-11-18-19(12-17)30-21(24)27-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,27)(H4,23,25,26,28,29)/f/h25-26H,23-24H2

InChI_3D 1S/C22H32N6OS/c1-15(6-5-9-16-7-3-2-4-8-16)13-26-22(29)28-20(23)25-14-17-10-11-18-19(12-17)30-21(24)27-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,27)(H4,23,25,26,28,29)/t15-,17-/m0/s1

AuxInfo 1/1/N:16,1,2,3,19,20,4,5,17,14,12,13,21,18,22,6,15,7,8,10,9,11,26,25,27,28,23,24,29,30/E:(3,4)(7,8)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8;s12;s13s14;;s6;s15;s17;s19;;s16s20s21;s7d9;w10s11;s9;s10;s10s18;s11s21;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;s26;s27;s28;/rC:-8.0814,-9.2417,0;-8.728,-8.4787,0;-7.0964,-9.0689,0;-8.386,-7.5335,0;-6.7545,-8.1237,0;-7.3976,-7.3512,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-3.0474,-.4174,0;-4.3721,-1.5334,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-5.0965,-3.9299,0;-7.0574,-6.4108,0;-1.7228,.6985,0;-6.7172,-5.4704,0;-6.377,-4.5301,0;-5.6967,-2.6493,0;-6.0369,-3.5897,0;2.6938,-.3125,0;-4.0319,-.593,0;4.2858,.5024,0;-2.4031,-1.1822,0;-2.7073,.5229,0;-5.3565,-1.709,0;-3.7278,-2.2982,0;2.6938,1.3169,0;-8.2515,-9.7118,0;-9.2201,-8.5672,0;-6.7748,-9.4518,0;-8.7093,-7.152,0;-6.262,-8.0373,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-5.2666,-4.4,0;-4.9264,-3.4597,0;-4.6263,-4.0999,0;-7.5276,-6.2407,0;-6.5872,-6.5809,0;-1.635,.2063,0;-1.8106,1.1908,0;-7.1874,-5.3003,0;-6.247,-5.6405,0;-6.8472,-4.36,0;-5.9069,-4.7001,0;-5.2265,-2.8194,0;-6.1669,-2.4792,0;-6.5071,-3.4196,0;4.5358,.9354,0;4.5358,.0694,0;-2.5732,-1.6524,0;-1.9109,-1.0944,0;-3.0294,.9053,0;-5.6787,-1.3266,0;

Duplicates CHEMBL5194860_m2_s0_p0_t0;CHEMBL5222123_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t0.sdf

Formula	C₂₂H₃₂N₆OS
MW	428.59
InChIKey	YPAOZTCVMTXDID-ZZIQMGABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
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	2.78
logP	5.1664
PSA	146.66
MR	124.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.34315
PM7_Total_Energy_ev	-4724.29238
PM7_Electronic_Energy_ev	-46008.88021
PM7_Dipole_Debye	2.48498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	396.71
PM7_COSMO_Volue_cubic_ang	554.73
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.395107307102708
OPENEYE_Name	(1~{E})-1-[amino-[[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methylamino]methylene]-3-[(2~{S})-2-methyl-5-phenyl-pentyl]urea
SMILES	c1ccc(cc1)CCCC(C)CNC(=O)N=C(N)NCC2Cc3c(nc(s3)N)CC2
Canonical_SMILES	C[C@H](CNC(=O)/N=C(/NC[C@H]1CCc2c(C1)sc(n2)N)N)CCCc1ccccc1
InChI	1/C22H32N6OS/c1-15(6-5-9-16-7-3-2-4-8-16)13-26-22(29)28-20(23)25-14-17-10-11-18-19(12-17)30-21(24)27-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,27)(H4,23,25,26,28,29)/f/h25-26H,23-24H2
InChI_3D	1S/C22H32N6OS/c1-15(6-5-9-16-7-3-2-4-8-16)13-26-22(29)28-20(23)25-14-17-10-11-18-19(12-17)30-21(24)27-18/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,27)(H4,23,25,26,28,29)/t15-,17-/m0/s1
AuxInfo	1/1/N:16,1,2,3,19,20,4,5,17,14,12,13,21,18,22,6,15,7,8,10,9,11,26,25,27,28,23,24,29,30/E:(3,4)(7,8)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8;s12;s13s14;;s6;s15;s17;s19;;s16s20s21;s7d9;w10s11;s9;s10;s10s18;s11s21;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;s26;s27;s28;/rC:-8.0814,-9.2417,0;-8.728,-8.4787,0;-7.0964,-9.0689,0;-8.386,-7.5335,0;-6.7545,-8.1237,0;-7.3976,-7.3512,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-3.0474,-.4174,0;-4.3721,-1.5334,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-5.0965,-3.9299,0;-7.0574,-6.4108,0;-1.7228,.6985,0;-6.7172,-5.4704,0;-6.377,-4.5301,0;-5.6967,-2.6493,0;-6.0369,-3.5897,0;2.6938,-.3125,0;-4.0319,-.593,0;4.2858,.5024,0;-2.4031,-1.1822,0;-2.7073,.5229,0;-5.3565,-1.709,0;-3.7278,-2.2982,0;2.6938,1.3169,0;-8.2515,-9.7118,0;-9.2201,-8.5672,0;-6.7748,-9.4518,0;-8.7093,-7.152,0;-6.262,-8.0373,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-5.2666,-4.4,0;-4.9264,-3.4597,0;-4.6263,-4.0999,0;-7.5276,-6.2407,0;-6.5872,-6.5809,0;-1.635,.2063,0;-1.8106,1.1908,0;-7.1874,-5.3003,0;-6.247,-5.6405,0;-6.8472,-4.36,0;-5.9069,-4.7001,0;-5.2265,-2.8194,0;-6.1669,-2.4792,0;-6.5071,-3.4196,0;4.5358,.9354,0;4.5358,.0694,0;-2.5732,-1.6524,0;-1.9109,-1.0944,0;-3.0294,.9053,0;-5.6787,-1.3266,0;
Duplicates	CHEMBL5194860_m2_s0_p0_t0;CHEMBL5222123_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t0.sdf