CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194860_m2_s0_p0_t1 (2537509)

Formula C₂₂H₃₃N₆OS

MW 429.6

InChIKey YPAOZTCVMTXDID-UMMCVGNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

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 2.93

logP 5.3806

PSA 158.15

MR 125.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.29763

PM7_Total_Energy_ev -4731.87017

PM7_Electronic_Energy_ev -44436.93298

PM7_Dipole_Debye 6.59113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 428.63

PM7_COSMO_Volue_cubic_ang 543.22

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -7.208

PM7_Electronigativity_ev 7.208

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 8.015313792039494

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

SMILES c1ccc(cc1)CCCC(C)CNC(=O)NC(=[NH+]CC2Cc3c(nc(s3)N)CC2)N

Canonical_SMILES C[C@H](CNC(=O)N/C(=[NH]C[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)/p+1/fC22H33N6OS/h25-26,28H,23-24H2/q+1

InChI_3D 1S/C22H33N6OS/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/h2-4,7-8,15,17,25H,5-6,9-14,23H2,1H3,(H2,24,27)(H2,26,28,29)/b25-20-/t15-,17-/m0/s1

AuxInfo 1/1/N:16,1,2,3,19,20,4,5,17,14,12,13,21,18,22,6,15,7,8,10,9,11,25,24,28,27,23,26,29,30/E:(3,4)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8;s12;s13s14;;s6;s15;s17;s19;;s16s20s21;s7d9;s9;s10;s10s11;s11s21;w10s18;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;s24;s24;s25;s25;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;4.2858,.5024,0;-2.4031,-1.1822,0;-4.0319,-.593,0;-5.3565,-1.709,0;-2.7073,.5229,0;-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;-1.8106,1.1908,0;-1.635,.2063,0;-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;-4.3541,-.2106,0;-5.6787,-1.3266,0;-3.0294,.9053,0;

Duplicates CHEMBL5194860_m2_s0_p0_t1;CHEMBL5194860_m2_s0_p7_t0;CHEMBL5194860_m2_s0_p7_t1;CHEMBL5222123_s0_p0_t1;CHEMBL5222123_s0_p7_t0;CHEMBL5222123_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t1.sdf

Formula	C₂₂H₃₃N₆OS
MW	429.6
InChIKey	YPAOZTCVMTXDID-UMMCVGNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
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	2.93
logP	5.3806
PSA	158.15
MR	125.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.29763
PM7_Total_Energy_ev	-4731.87017
PM7_Electronic_Energy_ev	-44436.93298
PM7_Dipole_Debye	6.59113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	428.63
PM7_COSMO_Volue_cubic_ang	543.22
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-7.208
PM7_Electronigativity_ev	7.208
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	8.015313792039494
OPENEYE_Name	(~{Z})-[amino-[[(2~{S})-2-methyl-5-phenyl-pentyl]carbamoylamino]methylene]-[[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]methyl]ammonium
SMILES	c1ccc(cc1)CCCC(C)CNC(=O)NC(=[NH+]CC2Cc3c(nc(s3)N)CC2)N
Canonical_SMILES	C[C@H](CNC(=O)N/C(=[NH]C[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)/p+1/fC22H33N6OS/h25-26,28H,23-24H2/q+1
InChI_3D	1S/C22H33N6OS/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/h2-4,7-8,15,17,25H,5-6,9-14,23H2,1H3,(H2,24,27)(H2,26,28,29)/b25-20-/t15-,17-/m0/s1
AuxInfo	1/1/N:16,1,2,3,19,20,4,5,17,14,12,13,21,18,22,6,15,7,8,10,9,11,25,24,28,27,23,26,29,30/E:(3,4)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;s7;s8;s12;s13s14;;s6;s15;s17;s19;;s16s20s21;s7d9;s9;s10;s10s11;s11s21;w10s18;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;s24;s24;s25;s25;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;4.2858,.5024,0;-2.4031,-1.1822,0;-4.0319,-.593,0;-5.3565,-1.709,0;-2.7073,.5229,0;-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;-1.8106,1.1908,0;-1.635,.2063,0;-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;-4.3541,-.2106,0;-5.6787,-1.3266,0;-3.0294,.9053,0;
Duplicates	CHEMBL5194860_m2_s0_p0_t1;CHEMBL5194860_m2_s0_p7_t0;CHEMBL5194860_m2_s0_p7_t1;CHEMBL5222123_s0_p0_t1;CHEMBL5222123_s0_p7_t0;CHEMBL5222123_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194860_m2_s0_p0_t1.sdf