CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102121_p7 (2288)

Formula C₂₈H₄₁N₇O₃S

MW 555.74

InChIKey PACZQPQCHDGDJM-JLWAEBRENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.86

logP 2.4821

PSA 200.11

MR 158.739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.43956

PM7_Total_Energy_ev -6345.22882

PM7_Electronic_Energy_ev -69295.52436

PM7_Dipole_Debye 17.86889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.32

PM7_LUMO_Energy_ev -5.441

PM7_COSMO_Area_square_ang 522.17

PM7_COSMO_Volue_cubic_ang 699.75

PM7_Electron_Affinity_ev 5.441

PM7_Ionization_Energy_ev 13.32

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -9.3805

PM7_Electronigativity_ev 9.3805

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 11.168140658713035

OPENEYE_Name [(1~{R})-1-benzyl-2-[(2~{S})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4c(s3)CCCC4)CCC[NH+]=C(N)N)[NH2+]C

Canonical_SMILES C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(s1)CCCC2)CCC[NH]=C(N)N)Cc1ccccc1

InChI 1/C28H39N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31H,5-8,11-17H2,1H3,(H,33,37)(H4,29,30,32)/p+2/fC28H41N7O3S/h31-33H,29-30H2/q+2

InChI_3D 1S/C28H40N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31-32H,5-8,11-17,29-30H2,1H3,(H,33,37)/p+1/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,16,17,24,18,4,5,14,25,19,15,26,20,23,6,7,27,28,21,8,10,11,9,12,13,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;;s7;s8;s14;s15s16;;s18;s18;s11s19;;s6;;s24;s24;s10s25;s12s23;s7d9;d13s26;s12s20s21;s13;s13;s11s27;s22s28;d10;d11;d12;s8s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;s30;s35;/rC:11.2022,1.7005,0;11.2024,2.7006,0;10.3389,1.1957,0;10.3306,3.2009,0;9.4671,1.696,0;9.4585,2.7011,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;6.4018,1.1365,0;7.2261,2.8292,0;7.0361,-4.6936,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.9329,3.3236,0;3.934,2.3221,0;4.8844,3.6312,0;4.8862,2.0114,0;8.7192,5.4312,0;8.5911,3.1988,0;6.536,-2.0956,0;6.0359,-1.2296,0;7.036,-2.9616,0;5.5359,-.3636,0;7.7238,3.6965,0;2.6938,-.3125,0;7.5361,-3.8276,0;5.4761,2.8245,0;6.0361,-4.6937,0;7.5362,-5.5596,0;6.4018,.1365,0;8.2215,4.5639,0;5.5357,1.3685,0;7.2678,1.6365,0;7.7284,1.9645,0;2.6938,1.3169,0;11.6359,1.4517,0;11.6352,2.9511,0;10.341,.6957,0;10.3307,3.7009,0;9.0355,1.4436,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;3.4357,3.2712,0;3.8293,3.8127,0;3.8298,1.8331,0;3.4368,2.3742,0;4.6808,4.0878,0;5.3167,3.8823,0;4.6825,1.5547,0;8.2855,5.6801,0;9.1529,5.1824,0;8.968,5.8649,0;8.84,3.6325,0;8.3423,2.7651,0;6.9689,-1.8456,0;6.103,-2.3456,0;5.6029,-1.4796,0;6.4689,-.9796,0;7.469,-2.7116,0;6.603,-3.2116,0;5.1029,-.6136,0;7.2901,3.9454,0;5.7861,-4.2607,0;5.7861,-5.1267,0;7.2862,-5.9927,0;8.0362,-5.5596,0;6.8349,-.1135,0;8.6552,4.315,0;8.0361,-3.8275,0;7.7878,4.8127,0;

Duplicates CHEMBL102121_p7;CHEMBL175620_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p7.sdf

Formula	C₂₈H₄₁N₇O₃S
MW	555.74
InChIKey	PACZQPQCHDGDJM-JLWAEBRENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.86
logP	2.4821
PSA	200.11
MR	158.739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.43956
PM7_Total_Energy_ev	-6345.22882
PM7_Electronic_Energy_ev	-69295.52436
PM7_Dipole_Debye	17.86889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.32
PM7_LUMO_Energy_ev	-5.441
PM7_COSMO_Area_square_ang	522.17
PM7_COSMO_Volue_cubic_ang	699.75
PM7_Electron_Affinity_ev	5.441
PM7_Ionization_Energy_ev	13.32
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-9.3805
PM7_Electronigativity_ev	9.3805
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	11.168140658713035
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-[[(1~{S})-4-(diaminomethyleneammonio)-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4c(s3)CCCC4)CCC[NH+]=C(N)N)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(s1)CCCC2)CCC[NH]=C(N)N)Cc1ccccc1
InChI	1/C28H39N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31H,5-8,11-17H2,1H3,(H,33,37)(H4,29,30,32)/p+2/fC28H41N7O3S/h31-33H,29-30H2/q+2
InChI_3D	1S/C28H40N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31-32H,5-8,11-17,29-30H2,1H3,(H,33,37)/p+1/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,16,17,24,18,4,5,14,25,19,15,26,20,23,6,7,27,28,21,8,10,11,9,12,13,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;;s7;s8;s14;s15s16;;s18;s18;s11s19;;s6;;s24;s24;s10s25;s12s23;s7d9;d13s26;s12s20s21;s13;s13;s11s27;s22s28;d10;d11;d12;s8s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;s30;s35;/rC:11.2022,1.7005,0;11.2024,2.7006,0;10.3389,1.1957,0;10.3306,3.2009,0;9.4671,1.696,0;9.4585,2.7011,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;6.4018,1.1365,0;7.2261,2.8292,0;7.0361,-4.6936,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;3.9329,3.3236,0;3.934,2.3221,0;4.8844,3.6312,0;4.8862,2.0114,0;8.7192,5.4312,0;8.5911,3.1988,0;6.536,-2.0956,0;6.0359,-1.2296,0;7.036,-2.9616,0;5.5359,-.3636,0;7.7238,3.6965,0;2.6938,-.3125,0;7.5361,-3.8276,0;5.4761,2.8245,0;6.0361,-4.6937,0;7.5362,-5.5596,0;6.4018,.1365,0;8.2215,4.5639,0;5.5357,1.3685,0;7.2678,1.6365,0;7.7284,1.9645,0;2.6938,1.3169,0;11.6359,1.4517,0;11.6352,2.9511,0;10.341,.6957,0;10.3307,3.7009,0;9.0355,1.4436,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;3.4357,3.2712,0;3.8293,3.8127,0;3.8298,1.8331,0;3.4368,2.3742,0;4.6808,4.0878,0;5.3167,3.8823,0;4.6825,1.5547,0;8.2855,5.6801,0;9.1529,5.1824,0;8.968,5.8649,0;8.84,3.6325,0;8.3423,2.7651,0;6.9689,-1.8456,0;6.103,-2.3456,0;5.6029,-1.4796,0;6.4689,-.9796,0;7.469,-2.7116,0;6.603,-3.2116,0;5.1029,-.6136,0;7.2901,3.9454,0;5.7861,-4.2607,0;5.7861,-5.1267,0;7.2862,-5.9927,0;8.0362,-5.5596,0;6.8349,-.1135,0;8.6552,4.315,0;8.0361,-3.8275,0;7.7878,4.8127,0;
Duplicates	CHEMBL102121_p7;CHEMBL175620_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p7.sdf